Biological Activity Of Compounds Research Articles

Enzyme-assisted extraction of plant material – New functional aspects of the process on an example of Medicago sativa L.

Enzyme-assisted extraction of plant material is widely used method for isolation of biologically active compounds. Changes in the structure of the plant material occuring during enzymatic hydrolysis and their consequences for the extraction process of biological active compounds as well functional aspects of the quality of the obtained extracts are usually not considered. Therefore, the aim of the study was to correlate the efficiency of enzymatic hydrolysis of plant material prepared for extraction with quality of obtained extracts. Optical and transmission electron microscopy analysis showed that enzymes efficiently penetrate inside the plant fragments of tissue. MALDI-TOF-MS spectra of released compounds showed that pectinase is especially efficient in obtaining high quality extract with a low content of interfering compounds. This extract was characterized by a particularly high content of phenolic acids, flavonoids and medicagenic acid at the same time, thanks to which it has a high utility value. FTIR analysis of plant fragments allowed to assign characteristic bands for the material undergoing hydrolysis, therefore it can be successfully used in the future to quickly and inexpensively control the progress of the enzymatic reaction.

Biological active compounds and biological activities of the foam used in the traditional kerebiç dessert

In the present work, foam and water extracts were obtained from Gypsophila root, which forms the foam part of the dessert known as kerebiç. The bioactive compounds of samples were analysed with Fourier transform infrared (FT-IR) and high-performance liquid chromatography (HPLC). To determine their antioxidant properties, ferric-reducing antioxidant power (FRAP) method, cupric-reducing antioxidant capacity (CUPRAC) method, 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonate (ABTS) method, 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging method, and total antioxidant activity method were performed. The pUC18 plasmid DNA was used to investigate the effect of the samples on the deoxyribonucleic acid (DNA). In addition, the inhibitory properties of the samples against key enzymes (acetyl and butyryl-cholinesterases) involved in the pathogenesis of diseases were investigated. Based on the results of FT-IR analysis, terpenes and sugars were detected in the extracts. Based on the HPLC results, glucose, fructose, maleic acid, acetic acid, acetoin, and 2,3 butanediol were detected in the extracts. Antioxidant results showed that extracts had similar and moderate activities as compared to the standard antioxidants. It was observed that the extracts preserved the stable structure of pUC18 plasmid DNA, but could not remove the scavenging effect of peroxide. In addition, it was determined that the extracts showed a stronger inhibitory effect on acetylcholinesterase (AChE) and butyryl-cholinesterases (BChE) than galantamine, which was used as the control.

Ni-catalyzed, enantioselective three-component radical relayed reductive coupling of alkynes: Synthesis of axially chiral styrenes

Axially chiral styrenes are of great interest because they could serve as a class of novel chiral ligands in enantioselective synthesis. However, only recently have strategies been developed for their enantioselective preparation. Herein, we have developed a Ni-catalyzed, enantioselective, three-component radical relayed reductive coupling to rapidly construct axially chiral styrene. This three-component radical relayed reductive coupling strategy utilizes a chiral nickel/pyridine-oxazoline system to facilitate the challenging three-component, enantioselective difunctionalization of alkynes with high efficiency and excellent enantioselectivity. The mild conditions allow for broad substrate scopes as well as good functional-group toleration. We performed computational mechanistic studies to gain insights into the mechanism and origin of the chemo- and enantioselectivity. Furthermore, the reaction could be scaled up, and the resulting axially chiral styrenes could be easily transformed into 1-(1-phenylvinyl)naphthalene phosphine ( ( s )-SJTU-PHOS-1 ) with high stereoselectivities, which showed great promise as a new type of styrene ligand. • Three-component radical relayed reductive coupling to construct axial chiral styrene • Broad substrate scope with excellent enantioselectivity and regioselectivity • Axially chiral styrenes transformed into chiral ligand • Computational studies to gain insights into the chemo- and enantioselectivity Axially chiral styrene has recently attracted considerable attention from chemists because of its widespread use in biological active compounds, chiral catalysts, and ligands. In this article, we develop a radical relayed reductive coupling to construct axially chiral styrene with high efficiency and excellent enantioselectivity via highly active sp 2 center radicals. The resulting axially chiral styrenes could be easily transformed into a new type of potential styrene ligand. Mechanistically, we conducted detailed computational mechanistic studies to understand the chemo- and enantioselectivity of this reaction. We anticipate that this enantioselective three-component radical relayed reductive coupling protocol will have important implications for the construction of axially chiral styrene. Zhang and co-workers have developed a novel radical relayed reductive coupling to construct axial chiral styrene with high efficiency. A weak coordination effect, found to be crucial in nickel-catalyzed three-component cross-coupling reactions, is not required in this system. The authors performed computational studies to gain insights into the chemo- and enantioselectivity. Furthermore, the reaction could be scaled up, and the resulting axially chiral styrenes could be transformed into chiral ligand ( s )-SJTU-PHOS-1 , which showed great promise as a new styrene ligand.

Review on green multicomponent synthesis of heterocyclic compounds

Heterocyclic compounds are of very much concern in our daily life. These compounds constitute the largest and most varied family of organic compounds. Heterocyclic compounds have one or more hetero atoms in their structure., Day by day the number is increasing rapidly due to the enormous synthetic research and also their synthetic utility. They may be cyclic or non-cyclic in nature. They are predominantly used as pharmaceuticals, as agrochemicals and as veterinary products. They also find applications as sanitizers, developers, antioxidants, as corrosion inhibitors, as copolymers, dye stuff and anticancer drugs. They are used as vehicles in the synthesis of other organic compounds. In this review, we cover most biological active heterocyclic compounds that it’s recently synthesized or extracted from the plants e.g. antibiotics such as penicillin’s, cephalosporin; alkaloids such as vinblastine, morphine, reserpine etc. have heterocyclic moiety.

Christmas Tree Bio-Waste as a Power Source of Bioactive Materials with Anti-Proliferative Activities for Oral Care.

According to the American Cancer Society, roughly 54,000 new cases of oral cavity or oropharyngeal cancers have been detected in the United States of America in 2021, and they will cause about 10,850 deaths. The main therapies for cancer management, such as surgery and radio- and chemotherapy, have some own benefits, albeit they are often destructive for surrounding tissues; thus, deep investigations into non-surgical treatments for oral cavities are needed. Biologically active compounds (BACs) extracted from European Spruce needles were analyzed to determine the total phenolic and flavonoid content and were used as additional ingredients for oral hygiene products. An anti-proliferation investigation was carried out using extracts containing BACs with the use of several cell lines (cancer and a normal one). ESI-MS studies on BACs showed that luteolin, a natural flavonoid compound with anti-tumorigenic properties against various types of tumors, is the predominant component of the extracts. MTT, BrdU, and LIVE/DEAD studies demonstrated that BAC extracts obtained from Christmas tree needles possess anticancer properties against squamous cell carcinoma (with epithelial origins). We proved that BAC extracts contain high amounts of luteolin, which induces cytotoxicity toward cancer cells; along with their high selectivity, robustness, and nontoxicity, they are very promising materials in oral health applications.

High-throughput screen to identify compounds that prevent or target telomere loss in human cancer cells.

Chromosome instability (CIN) is an early step in carcinogenesis that promotes tumor cell progression and resistance to therapy. Using plasmids integrated adjacent to telomeres, we have previously demonstrated that the sensitivity of subtelomeric regions to DNA double-strand breaks (DSBs) contributes to telomere loss and CIN in cancer. A high-throughput screen was created to identify compounds that affect telomere loss due to subtelomeric DSBs introduced by I-SceI endonuclease, as detected by cells expressing green fluorescent protein (GFP). A screen of a library of 1832 biologically-active compounds identified a variety of compounds that increase or decrease the number of GFP-positive cells following activation of I-SceI. A curated screen done in triplicate at various concentrations found that inhibition of classical nonhomologous end joining (C-NHEJ) increased DSB-induced telomere loss, demonstrating that C-NHEJ is functional in subtelomeric regions. Compounds that decreased DSB-induced telomere loss included inhibitors of mTOR, p38 and tankyrase, consistent with our earlier hypothesis that the sensitivity of subtelomeric regions to DSBs is a result of inappropriate resection during repair. Although this assay was also designed to identify compounds that selectively target cells experiencing telomere loss and/or chromosome instability, no compounds of this type were identified in the current screen.

Applications of MALDI-MS/MS-Based Proteomics in Biomedical Research.

Matrix-assisted laser desorption/ionization (MALDI) mass spectrometry (MS) is one of the most widely used techniques in proteomics to achieve structural identification and characterization of proteins and peptides, including their variety of proteoforms due to post-translational modifications (PTMs) or protein–protein interactions (PPIs). MALDI-MS and MALDI tandem mass spectrometry (MS/MS) have been developed as analytical techniques to study small and large molecules, offering picomole to femtomole sensitivity and enabling the direct analysis of biological samples, such as biofluids, solid tissues, tissue/cell homogenates, and cell culture lysates, with a minimized procedure of sample preparation. In the last decades, structural identification of peptides and proteins achieved by MALDI-MS/MS helped researchers and clinicians to decipher molecular function, biological process, cellular component, and related pathways of the gene products as well as their involvement in pathogenesis of diseases. In this review, we highlight the applications of MALDI ionization source and tandem approaches for MS for analyzing biomedical relevant peptides and proteins. Furthermore, one of the most relevant applications of MALDI-MS/MS is to provide “molecular pictures”, which offer in situ information about molecular weight proteins without labeling of potential targets. Histology-directed MALDI-mass spectrometry imaging (MSI) uses MALDI-ToF/ToF or other MALDI tandem mass spectrometers for accurate sequence analysis of peptide biomarkers and biological active compounds directly in tissues, to assure complementary and essential spatial data compared with those obtained by LC-ESI-MS/MS technique.

ВНЕЭКСПЕРИМЕНТАЛЬНЫЙ ПОИСК МОЛЕКУЛ С ПРОТИВООПУХОЛЕВОЙ АКТИВНОСТЬЮ И МОЛЕКУЛЯРНЫЙ ДОКИНГ В РЯДУ ПРОИЗВОДНЫХ ПИРИДИНКАРБОНОВЫХ КИСЛОТ

Abstract. In the work, a pre-experimental screening of pyridinecarboxylic acid derivatives was performed by the PASS program, The work identified potential molecular targets for the implementation of the antitumor effect of a new domestic compound, an analogue of pyridine LHT-13-19. Using the "Autodock 4.2" software environment, flexible receptor-directed molecular biological docking was carried out in virtual reality, which makes it possible to most accurately predict the formation of a complex between a molecular structure and a biological target in real conditions of a specific biological system. For molecular docking, three-dimensional structures of the epidermal growth factor receptor (EGFR, PDB ID: 1M17, 4KN2) from the open electronic library Protein Data Bank (USA) were used. Molecules of compounds - pyridine derivatives LHT-13-19, LHT-16-19 and LHT-17-19 were synthesized in the Department of Chemistry, All-Union Research Center for Biological Active Compounds Safety (Russia). As a result of the experiments, it was found that all the studied molecules have inhibitory activity against proto-oncogenic kinases, however, in terms of the totality of predictive characteristics, as well as the likelihood of forming an antitumor effect, LHT-17-19, which was studied in docking studies, turned out to be the most promising compound. It was shown that LHT-17-19 has a high affinity for the epidermal growth factor kinase receptor EGFR-K, exhibits an affinity for the CSF1 receptor system, superior to that of all comparators - imatinib, erlotinib and pemetrexed. Also, in the process of docking approach and subsequent docking with the active site of tyrosine kinase EGFR-K and the human folate receptor FOLR2, an additional hydrogen bond is formed inside the LHT-17-19 molecule between the hydrogen proton of the amino group and the oxygen atom of the carbonyl group with atomic distances of 2.21 Å and 2 .49 Å, respectively.

Molecular modelling, DFT, molecular dynamics simulations, synthesis and antimicrobial potential studies of heterocyclic nucleoside mimetics

Few N-1-(β-D-ribofuranosyl) heterocyclic mimetics have been designed using in silico techniques, synthesized by Vorbrüggen and Bennua method and subjected to evaluate in vitro antimicrobial activity. The global reactivity descriptors were evaluated using FMO energies data to analyse the chemical properties and biological activity of compounds. Several mode of interactions, binding affinity and 50% effective concentration of compounds were computed by docking simulations against peptide deformylase (PDF) protein, using Discovery Studio v20.1.0.19295. MD simulations were also executed on the best screened compound for a better understanding of binding affinity and stability of compound within the inhibitory binding pocket of PDF by employing GROMACS 2019.6 package. Furthermore, antibacterial screening in combination approaches was carried out for all compounds using standard antibiotics chloramphenicol and kanamycin through broth micro-dilution method. A promising synergistic effect with two-fold to sixteen-fold better inhibitory potency was exhibited by compounds against different wild type human pathogenic bacteria, viz. B. cerus, B. subtilis, S. aureus, E. coli and P. aeruginosa, and one mutant strain of E. coli. Moreover, antifungal screening was also performed for all compounds against four pathogenic fungal species, viz. A. flavus, A. niger, F. oxysporum and C. albicans by two different methods and compound 3 was obtained as the best screened one. The study clearly demonstrated that in silico and in vitro results found in good coherence. Thus, the lead compound could be potentially developed as an antimicrobial agent.

Synthesis and Biological Evaluation of Thiazole-Based Derivatives with Potential against Breast Cancer and Antimicrobial Agents.

Investigating novel, biologically-active coordination compounds that may be useful in the design of breast anticancer, antifungal, and antimicrobial agents is still the main challenge for chemists. In order to get closer to solving this problem, three new copper coordination compounds containing thiazole-based derivatives were synthesized. The structures of the synthesized compounds and their physicochemical characterization were evaluated based on elemental analysis, 1H and l3C nuclear magnetic resonance (NMR), flame atomic absorption spectroscopy (F-AAS), single-crystal X-ray diffraction, thermogravimetric analysis (TGA), and Fourier-transform infrared spectroscopy (FTIR). The pharmacokinetics were studied using SwissADME. The results obtained from the computational studies supported the results obtained from the MTT analysis, and the antimicrobial activity was expressed as the minimum inhibitory concentration (MIC).

Current aspects of Quality Control and Standardization of <I>Eleutherococcus senticosus</I> Medicines

Introduction. Nowadays, herbal medicines are becoming more and more popular. In this regard, herbal medicinal preparations based on rhizomes and roots of Eleutherococcus senticosus (Rupr. & Maxim.) Maxim., syn. Acanthopanax senticosus (Rupr. & Maxim.) Harms, are of particular interest. Its have an adaptogenic, immunomodulatory effects mainly due to the presence of phenyl propane compounds: eleutherosides B, D, E, E1. The current pharmacopeial monographs FS.2.5.0053.15 "Eleutherococcus senticosus rhizomes and roots" and FS.3.4.0009.18 "Eleutherococcus senticosus rhizomes and roots liquid extract" in The State Pharmacopoeia of the Russian Federation XIV Edition, in our opinion, does not allow to fully objectively and uniformly assess the quality of raw materials and preparations.Aim. The aim is substantiation of new approaches to quality control of raw materials and preparations of Eleutherococcus senticosus, consisting in changing the conditions of sample preparation and analysis of active biological compounds in comparison with pharmacopoeial methods.Materials and methods. Samples of the medicinal preparation "Eleutherococcus extract liquid" of a domestic manufacturer (5 lots) and experimental preparation "Eleutherococcus syrup". When performing high performance liquid chromatography (HPLC) analysis, a reference sample of syringin was used that met the requirements of pharmacopeial monograph VFS 42-2088-92. Methods of UV-spectroscopy and HPLC were used to determine the quantity of biologically active substances.Results and discussion. As a result of the research, other methodological and methodological approaches have been developed to determine the content of the total of phenylpropanoids in terms of eleutheroside B (syringin) by direct UV-spectrophotometry using a standard sample of syringin or the value of its specific absorbance. New conditions for HPLC analysis of eleutheroside B (syringin) in preparations of Eleutherococcus senticosus have been selected.Conclusion. As a result of the phytochemical study, a spectrophotometric method was developed for the determination of the total of phenylpropanoids in terms of syringin and an HPLC method for the determination of eleutheroside B (syringin) using an external standard after preliminary purification of the total extracts by filtration through a layer of aluminum oxide.

Recyclization of Maleimides by Binucleophiles as a General Approach for Building Hydrogenated Heterocyclic Systems.

The building of heterocyclic systems containing hydrogenated fragments is an important step towards the creation of biologically-active compounds with a wide spectrum of pharmacological activity. Among the numerous methods for creating such systems, a special place is occupied by processes using N-substituted maleimides as the initial substrate. This molecule easily reacts in Diels-Alder/retro-Diels-Alder reactions, Michael additions with various nucleophiles, and co-polymerization processes, as have been described in numerous detailed reviews. However, information on the use of maleimides in cascade heterocyclization reactions is currently limited. This study is devoted to a review and analysis of existing literature data on the processes of recyclization of N-substituted maleimides with various C,N-/N,N-/S,N-di- and polynucleophilic agents, such as amidines, guanidines, diamines, aliphatic ketazines, aminouracils, amino- and mercaptoazoles, aminothiourea, and thiocarbomoyl pyrazolines, among others. The significant structural diversity of the recyclization products described in this study illustrates the powerful potential of maleimides as a building block in the organic synthesis of biologically-active compounds with hydrogenated heterocyclic fragments.

Azapeptides as an Efficient Tool to Improve the Activity of Biologically Effective Peptides

Peptides are highly potent biological active compounds with excellent selectivity and binding, but they have some drawbacks (e.g., low stability in vivo because of the enzymatic degradation, and fast elimination). To overcome their drawbacks, various peptidomimetics have been gaining ground. Different modifications have been examined, such as the modification of peptide backbone. One such seemingly simple modification is the replacement of the CHα group by an N atom. These amino acid derivatives are called azaamino acids, and peptides containing azaamino acid are called azapeptides. This exchange results in both steric and electronic differences from the original amino acids, thus affecting the structure and biological activity of the modified peptide. In this review, the synthesis possibilities of azapeptides and the impact of azaamino acid incorporation on the structure and biological activity are presented through examples. Different synthetic solutions for azaamino acid introduction and the various routes to build in the side chain are summarized to illustrate the improvement of the field of azaamino acid chemistry. The influence of the altered electronic and steric properties of N-atom on the structure is described, too. Finally, some examples are given with potent biological activity.

Development of QSAR model using machine learning and molecular docking study of polyphenol derivatives against obesity as pancreatic lipase inhibitor

In developed countries and developing countries, obesity/overweight is considered a major problem, in fact, it is now recognized as a major metabolic disorder. Additionally, obesity is connected with other metabolic diseases, including cardiovascular disorders, type 2 diabetes, some types of cancer, etc. Therefore, the development of novel drugs/medications for obesity is essential. The best target for treating obesity is Pancreatic Lipase (PL), it breaks 50-70% triglycerides into monoglycerol and free fatty acids.The major aim of this in silico study is to generate a QSAR model by using Multiple Linear Regression (MLR) and to inhibit pancreatic lipase by polyphenol derivatives mainly flavonoids, plant secondary metabolites shows good inhibitory activity against PL, maybe with less unpleasant side effects.In this in silico study, a potent inhibitor was found through calculating drug likness, QSAR (Quantitative structure-activity relationship) and molecular docking. The docking was performed in Maestro 12.0 and the ADME (absorption, distribution, metabolism, and excretion) properties (drug-likeness) of compounds/ligands were predicted by the Qikprop module of Maestro 12.0. The QSAR model was developed to show the relationship between the chemical/structural properties and the compound's biological activity. We have found the best interaction between pancreatic lipase and flavonoids. The best docked compound is Epigallocatechin 3,5,-di-O-gallate with docking score −10.935 kcal/mol .All compounds also show drug-likeness activity.The developed model has satisfied all internal and external validation criteria and has square correlation coefficient (r2) 0.8649, which shows its predictive ability and has good acceptability, predictive ability, and statistical robustness. Communicated by Ramaswamy H. Sarma

Screening of Bioactive Compounds from Endophytic Marine-Derived Fungi in Saudi Arabia: Antimicrobial and Anticancer Potential.

Nowadays, endophytic fungi represent a rich source of biological active compounds. In the current study, twelve endophytic fungal species were isolated from Avicennia marina leaves. From the isolates, Aspergillus niger, Penicillium rubens and Alternaria alternata recorded the highest isolation frequency (80%), relative density (12.5%) and antimicrobial activity. The antimicrobial and anticancer activities of P. rubens were more effective than those of A. niger and A. alternata; therefore, its identification was confirmed via the ITS rRNA gene. Filtrate extracts of P. rubens, A. alternata and A. niger were analyzed using GC-MS and showed different detected constituents, such as acetic acid ethyl ester, N-(4,6-Dimethyl-2-pyrimidinyl)-4-(4-nitrobenzylideneamino) benzenesulfonamide, 1,2-benzenedicarboxylic acid, hexadecanoic acid and octadecanoic acid. Filtrate extract of P. rubens exhibited the presence of more compounds than A. alternata and A. niger. Bacillus subtilis, Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, Candida albicans and Aspergillus fumigatus were more inhibited by P. rubens extract than A. alternata or A. niger, with inhibition zones of 27.2 mm, 22.21 mm, 26.26 mm, 27.33 mm, 28.25 mm and 8.5 mm, respectively. We observed negligible cytotoxicity of P. rubens extract against normal cells of human lung fibroblasts (WI-38 cell line), unlike A. alternata and A. niger extracts. Proliferation of prostate cancer (PC-3) was inhibited using P. rubens extract, exhibiting mortality levels of 75.91% and 76.2% at 200 µg/mL and 400 µg/mL of the extract. Molecular docking studies against the crystal structures of C. albicans (6TZ6) and the cryo-EM structure of B. subtilis (7CKQ) showed significant interactions with benzenedicarboxylic acid and N-(4,6-dimethyl-2-pyrimidinyl)-4-(4-nitrobenzylideneamino) benzenesulfonamide as a constituent of P. rubens extract. N-(4,6-dimethyl-2-pyrimidinyl)-4-(4-nitrobenzylideneamino) benzenesulfonamide had the highest scores of −6.04905 kcal/mol and −6.590 kcal/mol towards (6tz6) and (7CKQ), respectively.

Antioxidant and Antimicrobial Potential, BSA and DNA Binding Properties of Some 3-Hydroxy-3-Pyrrolin-2-Ones Bearing Thenoyl Fragment.

It is known that pyrrolidinone derivates belong to a class of biologically active compounds with a broad spectrum of biological actions. Nowadays, many scientists are making an effort in the discovery of more effective ways to eliminate reactive oxygen species (ROS) that cause oxidative stress or to eliminate the harmful microorganisms from the organism in humans. Therefore, pyrrolidinones seem to be great candidates for the research of this field. The antimicrobial activity of tested compounds was estimated by the determination of the minimal inhibitory concentration by the broth micro-dilution method against four species of bacteria and five species of fungi. The antioxidant activity was evaluated by free radical scavenging and reducing power. Among the tested compounds, P22 showed marked antibacterial activity on Staphylococcus aureus with a MIC value of 0.312 mg/mL. Maximum antifungal activity with MIC value 0.625 mg/mL was shown by P23 and P25 compounds against Trichophyton mentagrophytes. Tested samples showed a relatively strong scavenging activity on DPPH radical (IC50 ranged from 166.75- 727.17 μg/mL). The strongest DPPH radical scavenging activity was shown by P3 compound with an IC50 value of 166.75 μg/mL. Moreover, the tested compounds had effective reducing power. Compounds P3, P10, and P13 showed the highest reducing power than those from the other samples. Results of the interactions between DNA and P3 indicated that P3 had the affinity to displace EB from the EB-DNA complex through intercalation [Ksv = (1.4 ± 0.1) × 105 M-1], while Ka values obtained via titration of BSA with P23 or P25 [Ka = (6.2 ± 0.2) and (5.0 ± 0.2) × 105 M-1] indicate that the notable quantity of the drug can be transmitted to the cells. Achieved results indicate that our compounds are potential candidates for use as medicaments.

Vibrational Spectral Investigations, Hybrid Computational Analysis, Hirshfeld Surface and Molecular Docking Studies of 3-Hydroxy-4-Nitrobenzaldehyde

As part of this study, the vibrational properties of 3H4NB were examined. Comparing observed and simulated vibrational spectra allowed for the identification of characteristic frequencies and the attribution of band names. For the density functional theory (DFT) calculations, the LSDA functional with 6-311++G(d,p) degree of approximation was used. Furthermore, the same level of theory was used to calculate molecular orbitals such as natural bond orbitals (NBOs) and the HOMO-LUMO energy gap. The condensed Fukui function and the molecular electrostatic potential (MEP) surface were used to determine the relative electrophilicity and nucleophilicity of the current molecule. Intermolecular hydrogen bonding interactions are studied using Hirshfeld surface analysis and fingerprint plots. Molecular docking analysis was used to investigate the compound's biological activities. The hydrogen bond active binding residues and binding energy of a chosen chemical with carcinogenic activity targets were examined.

A UPLC-Q-TOF-MS-Based Metabolomics Approach to Screen out Active Components in Prepared Rhubarb for Its Activity on Noxious Heat Blood Stasis Syndrome.

Background: Prepared rhubarb was obtained by steaming raw rhubarb with wine. Different from raw rhubarb with a purgative effect, prepared rhubarb shows effects of promoting blood circulation and removing blood stasis. However, the mechanisms of its action through regulating endogenous metabolites remain unclear. Purpose: The purpose of this study was to explore active chemical components in prepared rhubarb for its activity on noxious heat blood stasis syndrome (NHBS) by comprehensive metabolomics profiling. Study design: Plant extracts usually show their activities in a synergistic way; therefore, integrated omics was developed as a rational way for a better understanding of their biological effects and potential active compounds. Methods: The activities of prepared rhubarb were evaluated by biochemical and metabolomic analysis; meanwhile, serum chemical profiles were sought using UHPLC-Q-TOF-MS. Gray correlation analysis (GCA) was used for calculating the underlying correlations between them. Results: The metabolomics profiles of rat plasma from model and control groups were significantly different, with 31 endogenous metabolites changed by NHBS. Then, after the administration of prepared rhubarb, 18 of them were regulated. Multiple metabolic pathways were disturbed after NHBS modeling and restored by prepared rhubarb, among which had a greater impact on sphingolipid metabolism. A total of 28 compounds from prepared rhubarb absorbed into the plasma were identified, including nine prototypes and 19 metabolites. Statistical results suggested that rhein and its metabolites accounted for half of the top 10 active compounds in prepared rhubarb for its biomedical activities. Conclusion: This study presented evidence for the therapeutic effects and active chemicals of prepared rhubarb on NHBS in the way of metabolomics.

Synthesis, Spectro Chemical Investigation of 4-Methyl Benzylamine Schiff Base Metal Complexes and Its Biological Studies

Schiff bases and their complexes are versatile compounds synthesized from the condensation of an amino compound with carbonyl compounds and widely used for industrial purposes and also exhibit a broad range of biological activities including antifungal, antibacterial, anti-malarial, anti-proliferative, anti-inflammatory, antiviral, and antipyretic properties. Many Schiff base complexes show excellent catalytic activity in various reactions in the presence of moisture. Over the past few years, there have been many reports on their applications in homogeneous and heterogeneous catalysis. The influence of certain metals on the biological activity of these compounds and their intrinsic chemical interest as multidentate ligands has prompted a considerable increase in the study of their coordination behaviour. Development of a new chemotherapeutic Schiff bases and their metal complexes is now attracting the attention of medicinal chemists. Primary benzylamines are highly important building blocks in the pharmaceutical and polymer industry. The present paper deals with the synthesis and characterization of metal complexes of new Schiff bases derived from 4-Methyl Benzylamine. The bidentate ligand is derived from the inserted condensation of 4-Methyl Benzylamine with 2-hydroxybenzaldehyde (OHB) in a 1:1 molar ratio. Using this bidentate ligand, complexes of Zn (II), Cd (II) with general formula ML2 have been synthesized. The synthesized complexes were characterized by several techniques using IR, 1HNMR and Mass analysis. Infrared spectral data indicate the coordination between ligand and central metal ion through deprotonated phenolic oxygen and azomethine nitrogen. In addition, the authors have screened the compounds for biological activity. It was found that the compounds have shown activity against the organisms like Candida albicans, Bacillus subtilis and Salmonella typhi.

Circulating Exosome Cargoes Contain Functionally Diverse Cancer Biomarkers: From Biogenesis and Function to Purification and Potential Translational Utility.

Simple SummaryThe indolent nature of some cancers makes early detection challenging, as such significant effort is placed on identifying circulating cancer biomarkers using minimally invasive, highly sensitive diagnostic assays. Biological fluids contain small extracellular vesicles including exosomes, which have many tissue origins. Cancer cells increase production and release of exosomes in the circulation to deliver biologically active compounds that can reprogram recipient cells, which potentially represent a valuable source of biomarkers. In this review, we evaluate the biogenesis of exosomes to understand how cancer cells alter their production and how their molecular cargoes interact with the microenvironment. Next, we provide a comprehensive inventory of techniques available for exosome purification, as this represents the most critical aspect for sensitive and specific evaluation of their biomarker content. Finally, we provide a current evaluation of their use as human cancer biomarkers.Although diagnostic and therapeutic treatments of cancer have tremendously improved over the past two decades, the indolent nature of its symptoms has made early detection challenging. Thus, inter-disciplinary (genomic, transcriptomic, proteomic, and lipidomic) research efforts have been focused on the non-invasive identification of unique “silver bullet” cancer biomarkers for the design of ultra-sensitive molecular diagnostic assays. Circulating tumor biomarkers, such as CTCs and ctDNAs, which are released by tumors in the circulation, have already demonstrated their clinical utility for the non-invasive detection of certain solid tumors. Considering that exosomes are actively produced by all cells, including tumor cells, and can be found in the circulation, they have been extensively assessed for their potential as a source of circulating cell-specific biomarkers. Exosomes are particularly appealing because they represent a stable and encapsulated reservoir of active biological compounds that may be useful for the non-invasive detection of cancer. T biogenesis of these extracellular vesicles is profoundly altered during carcinogenesis, but because they harbor unique or uniquely combined surface proteins, cancer biomarker studies have been focused on their purification from biofluids, for the analysis of their RNA, DNA, protein, and lipid cargoes. In this review, we evaluate the biogenesis of normal and cancer exosomes, provide extensive information on the state of the art, the current purification methods, and the technologies employed for genomic, transcriptomic, proteomic, and lipidomic evaluation of their cargoes. Our thorough examination of the literature highlights the current limitations and promising future of exosomes as a liquid biopsy for the identification of circulating tumor biomarkers.