Compounds Of Formula Research Articles

First Evidence of Dehydroabietic Acid Production by a Marine Phototrophic Gammaproteobacterium, the Purple Sulfur Bacterium Allochromatium vinosum MT86.

The production of secondary metabolites by a new isolate of the purple sulfur bacterium Allochromatium vinosum, which had shown antibiotic activities during a preliminary study, revealed the production of several metabolites. Growth conditions suitable for the production of one of the compounds shown in the metabolite profile were established and compound 1 was purified. The molecular formula of compound 1 (C20H28O2) was determined by high resolution mass spectra, and its chemical structure by means of spectroscopic methods. The evaluation of these data revealed that the structure of the compound was identical to dehydroabietic acid, a compound known to be characteristically produced by conifer trees, but so far not known from bacteria, except cyanobacteria. The purified substance showed weak antibiotic activities against Bacillus subtilis and Staphylococcus lentus with IC50 values of 70.5 µM (±2.9) and 57.0 µM (±3.3), respectively.

New method for evaluating pharmacodynamics of traditional Chinese medicine compounds based on its moderate regulation and principle of balanced adjustment of immunity under pan-immunomic

For the basic research on the traditional Chinese medicine(TCM), objective syndrome of traditional Chinese medicine and evaluation criteria of traditional Chinese medicine compounds are hardly to break though. While, the modern immunology points out that the body is a counterbalance state and immune imbalance is the root of sickness. The thinking mode of treating diseases in traditional Chinese medicine is also "balance", considering disease is the result of bias which present the imbalance of "Yin counters Yang", "exterior counters interior", "cold counters heat" and "weak counters strong". The Chinese herbal compound formula preparation was applied on disease therapy based on theory of Chinese medicine, which was confirmed by long period clinical application. It is composed of multi-compounds and has the characteristic of multi-targeting. Integrative medicine has spawned pan-immunomics, and the evaluation of immune function (immune balance) has become an important basis for diagnosis and treatment models of integrative medicine. In addition, balance is the core idea of whole-systemic conception of traditional Chinese medicine. Therefore, we speculate that immune balance under pan-immunomic can bridge the traditional Chinese medicine and modern integrative medicine and is the important basis for objective syndrome of traditional Chinese medicine and evaluation criteria of traditional Chinese medicine compounds. According to the bridging theory, we attempt to utilize informatics and statistical methods to construct an evaluation system for pharmacodynamics of traditional Chinese medicine based on its moderate regulation and the balanced adjustment of immunity under pan-immunomic, which further reveal the scientific essence of the whole-systemic view of traditional Chinese medicine. This research brings out a new valuable strategy and provides a theoretical basis for accelerating the transformation of traditional Chinese medicine, especially the exploitation of Chinese herbal compound formula, and constructing the new drug innovation and review system for traditional Chinese medicine. Besides as a reference for traditional Chinese medicine objective syndrome and pharmacodynamics of traditional Chinese medicine compounds, the evaluation system can screen the immunity of sub-health population also. With the continuous accumulation of clinical sample and data, the evaluation system will be more accurate and intelligent.

PENGGUNAAN KAOLIN SEBAGAI BAHAN PENGISI KOMPON LATEKS UNTUK PELAPIS KAIN INTERLINING

A study of the manufacture of natural latex liquid compound as a coating material on the manufacture of hard interlining fabric by varying the fineness of kaolin 100 mesh, 250 mesh and 400 mesh as a filler material plus other chemicals. The purpose of this research is to get the right natural liquid latex compound formula as a coating material in the manufacture of interlining fabrics that have specifications in accordance with the SNI 0894-2008 Standard of Hard Cloth (Interlining). Interlining fabrics are fabrics used to coat certain parts of clothing such as collars, waist, buttons, sleeves, shoulders and other parts that require high stiffness and a stable shape to enhance the appearance of clothing. The study was conducted by varying the fineness of the kaolin filler in 3 treatments each 100 mesh, 250 mesh and 400 mesh and varying the amount of kaolin filler in 4 treatments each 90 g, 180 g, 270 g and 360 g. The parameters tested were fabric rigidity, adhesive power, tensile strength, elongation and tear strength of fabric. Increased fineness of a kaolin filler from 100 mesh to 400 mesh in latex compound as a coating material, the fabric rigidity, adhesion, tensile strength, elongation and tear strength of the fabric tend to increase. Whereas the increasing amount of kaolin filler usage from 90 g to 270 g as a coating material can increase the fabric rag, but the subsequent addition decreases fabric rigidity. Conversely, the weight gain of fillers from 90 g to 360 g decreases the adhesiveness, tensile strength, elongation and tear strength of the fabric. The best results and fulfill the requirements of SNI 0894-2008 were obtained on formula IX using a 90 g kaolin filler and kaolin 400 mesh fineness with fabric stiffness value of 86.2 mg.cm, adhesion 1,8 kg / cm, tensile strength 40,59 kg for direction of warp and 31,43 kg for feed direction, 41.64% for luran direction and 36,63% for feed direction, tear strength 7,12 kg for warp and 6,53 kg for feed direction.

A 42-Markers Pharmacokinetic Study Reveals Interactions of Berberine and Glycyrrhizic Acid in the Anti-diabetic Chinese Medicine Formula Gegen-Qinlian Decoction.

Herbal medicines are commonly used as compound formulas in clinical practice to achieve optimal therapeutic effects. However, the combination mechanisms usually lack solid evidence. In this study, we report synergistic interactions through altering pharmacokinetics in Gegen-Qinlian Decoction (GQD), an anti-diabetic Chinese medicine formula. A multi-component pharmacokinetic study of GQD and the single herbs was conducted by simultaneously monitoring 42 major bioactive compounds (markers) in rats plasma using LC/MS/MS within 30 min. GQD could remarkably improve the plasma concentrations of berberine (BER) and other alkaloids in Huang-Lian by at least 30%, and glycyrrhizic acid (GLY) from Gan-Cao played a major role. A Caco-2 cell monolayer test indicated that GLY improved the permeability of BER by inhibiting P-glycoprotein. Although GLY alone did not show observable effects, the co-administration of GLY (ig, 50 or 80 mg/kg) could improve the anti-diabetic effects of berberine (ig, 50 mg/kg) in db/db mice in a dose-dependent manner. The blood glucose decreased by 46.9%, whereas the insulin level increased by 40.8% compared to the control group. This is one of the most systematic studies on the pharmacokinetics of Chinese medicine formulas, and the results demonstrate the significance of pharmacokinetic study in elucidating the combination mechanisms of compound formulas.

Are homoleptic complexes of ethylene with group 12 metals isolable in solution? A DFT study.

Ethylene efficiently binds late transition metals of groups 10 and 11. In spite of their reactivity, homoleptic compounds of formula [M-(η2-C2H4)3]n+ (with n = 0,1) have been isolated in solution and solid state and characterized spectroscopically throughout the last 50years with metals from groups 10 and 11. X-ray diffraction studies proved that such homoleptic adducts adopt planar "wheel" structures where ethylene moieties lies flat in the same plane both in group 10 and 11. These experimental findings were also confirmed by several in-depth computational investigations carried out to understand the bond pattern of such peculiar structures. Homoleptic complexes of group 10 and 11 metals with ethylene are normally obtained in poorly coordinating solvents (like CH2Cl2 or light petroleum) saturated with ethylene to increase the stability of such species in solution. In the case of coinage metals, Cu(I), Ag(I) and Au(I), weakly coordinating fluorinated counter-ions (like SbF6-) succeeded in stabilize the ethylene adducts, but, curiously, no analogous success has been reported for Zn(II), Cd(II), and Hg(II). Isoelectronic congeners along group 12 are still elusive, however, and, to our knowledge, full experimental and theoretical characterizations are still missing. This manuscript focuses on the theoretical study of the thermodynamic stability and properties of homoleptic complexes of ethylene with metals from group 12 in comparison with those from groups 10 and 11.

A New Family of Heterometallic LnIII[12-MCFeIIIN(shi)-4] Complexes: Syntheses, Structures and Magnetic Properties

A new family of LnIII [12-Metallacrown-4] compounds of formulas (C5H6N) [LnFe4(shi)4(C6H5COO)4(Py)4]·3.5Py [Ln = EuIII (1); GdIII (2); TbIII (3); DyIII (4); and, H3shi = salicylhydroxamic acid] were obtained through one-pot reactions with H3shi, Fe(NO3)3·9H2O, and, Ln(NO3)3·6H2O as reagents. Single-crystal X-ray analyses show that they are isostructural and have the similar [12-MCFeIII N(shi)-4] core, with four benzoate molecules bridging the central LnIII ion to the ring FeIII ions. The negative charge of the 12-MC-4 metallacrown is balanced by one pyridinium cation, which forms the hydrogen bond with an adjacent solvent pyridine molecule. Magnetic measurements demonstrate antiferromagnetic coupling interactions and field-induced slow magnetic relaxation in complex 4.

Fermentation, Extraction and Characterization of Antimicrobial Agent from Marine Saccharomonospora viridis AHK 190

S TUDY is aimed to ferment, isolate and characterize a significant antimicrobial metabolite from the marine thermophilic, Saccharomonospora viridis AHK 190. Maximum yield of a wide spectrum antimicrobial agent was optimized and fermented by Saccharomonospora viridis AHK 190. Extraction, purification and molecular formula elucidation of the fermented agent were also assayed. A diversity of human microbial pathogens was applied as indicators in the antibiosis assay. Thin layer chromatography technique was employed for partial purification of the antimicrobial agent. Spectral and elemental analysis studies were as well screened for molecular formula elucidation of the purified compound. Actinomycete optimum growth and maximum antibiotic fermentation were confirmed after 3 days of incubation at 55oC under the effect of pH at 8.0 and shaking at 180 rpm. In addition, maximum antibiotic production was achieved with galactose, aspartic acid, 3.0% NaCl and 0.11% K2HPO4; while pyridoxine, starch, 5.0% NaCl and 0.11% K2HPO4 encouraged the actinomycete optimum growth. Elucidated molecular formula of the under-test antimicrobial compound was found as C31H34O4S3 of molecular weight = 567. It is of a new chemical formula different from other current main classes of antibiotics.

Moving beyond the van Krevelen Diagram: A New Stoichiometric Approach for Compound Classification in Organisms.

van Krevelen diagrams (O/C vs H/C ratios of elemental formulas) have been widely used in studies to obtain an estimation of the main compound categories present in environmental samples. However, the limits defining a specific compound category based solely on O/C and H/C ratios of elemental formulas have never been accurately listed or proposed to classify metabolites in biological samples. Furthermore, while O/C vs H/C ratios of elemental formulas can provide an overview of the compound categories, such classification is inefficient because of the large overlap among different compound categories along both axes. We propose a more accurate compound classification for biological samples analyzed by high-resolution mass spectrometry based on an assessment of the C/H/O/N/P stoichiometric ratios of over 130 000 elemental formulas of compounds classified in 6 main categories: lipids, peptides, amino sugars, carbohydrates, nucleotides, and phytochemical compounds (oxy-aromatic compounds). Our multidimensional stoichiometric compound classification (MSCC) constraints showed a highly accurate categorization of elemental formulas to the main compound categories in biological samples with over 98% of accuracy representing a substantial improvement over any classification based on the classic van Krevelen diagram. This method represents a signficant step forward in environmental research, especially ecological stoichiometry and eco-metabolomics studies, by providing a novel and robust tool to improve our understanding of the ecosystem structure and function through the chemical characterization of biological samples.

Pulsed current co-electrodeposition of kesterite Cu2ZnSnS4 absorber material on fluorinated tin oxide (FTO) glass substrate

The films of kesterite Cu2ZnSnS4 (CZTS) were prepared on a fluorinated tin oxide (FTO) glass substrate by a pulsed current electrodeposition to make copper zinc tin (CZT) precursor films and sulfurization to make CZTS films. The various duty cycles (33%, 50%, and 67%) were used to electrodepeposit the CZT precursor films. According to the experiments, a higher duty cycle resulted in both CZT precursor films and CZTS films became denser, more compact, more uniform, and smoother. Based upon the XRD and EDS, the sulfurized film's composition consisted of Cu, Zn, Sn, and S. The compound formulae were also proved to be the kesterite Cu2ZnSnS4 structure.

Metal–Thiobenzoato Complexes: Synthesis, Structure, and Processing as Carbon‐Supported Nanoparticles

Six new compounds of formula [M(TBn)2L] [TBn: thiobenzoato; M: PdII, ZnII, CdII; L: 2,2′‐bipyridine (bpy), 1,10‐phenanthroline (phen), 1,2‐di‐(4‐pyridil)‐ethylene (bpe), neocuproine (neo), adenine (ade)] are obtained by the reaction of M(CH3COO)2·2H2O with thiobenzoic acid and N‐heterocyclic ligands. The use of chelating ligands and adenine leads to monomeric compounds: [Pd(TBn)2(bpy)] (PdBPY), [Pd(TBn)2(phen)] (PdPHEN), [Zn(TBn)2(neo)] (ZnNEO), [Cd(TBn)2(neo)] (CdNEO), and [Cd(TBn)2(ade)(CH3OH)] (CdADE). In these compounds, the metal is bonded to the sulfur atoms of two TBn anions, while the remaining coordination positions are completed by the donor atoms of the ancillary ligands. The bridging capability of the bpe ligand gives rise to the polymeric [Cd(TBn)2(µ‐bpe)]n (CdBPE) compound. The presence of direct sulfur–metal bonds and carbon‐rich coligands enables these complexes to yield, by means of a dry thermolysis process, a set of metallic and metal–sulfide nanoparticles embedded into a carbonaceous support. The process to produce the latter materials consists of aerobic thermolysis using moderate temperatures (300–500 °C) and short exposure times (minute scale). Analysis of the XRD patterns and SEM/TEM images reveals that the carbonaceous matrix hosts well‐dispersed nanocrystallites. The influence of the metal(II) atom, ancillary ligand, and thermal treatment parameters on the crystalline phase, size, and purity of the resulting carbon‐supported nanoparticles is discussed.

Valency-based topological descriptors of chemical networks and their applications

A topological descriptor/index (or molecular structure descriptor) is a numerical value associated with chemical constitution for correlation of chemical structure/network with various physical properties, chemical reactivity or biological activity. Quantitative structure–activity and structure–property relationships of chemical networks require expressions for the topological properties of these networks. Topological indices provide these expressions of topological properties. Valency-based topological descriptors are the oldest and most successful class of descriptors so far. A chemical graph/network is a representation of the structural formula of a chemical compound whose vertices correspond to the atoms of the compound and edges correspond to chemical bonds. In this paper, we study valency-based topological indices of chemical networks. By using some real world data, we performed certain comparative testings to investigate the performance of almost all well-known valency-based indices. Dependence on the molecular structure is studied for topological indices which are best in performance. We calculated explicit formulas for well-performed indices of some infinite families of carbon nanotubes, carbon nanocones and a newly proposed family of organic networks called tetrahedral diamond networks. Tetrahedral diamond networks arises by recurrently joining graphene layers in a diamond cluster. Significance and applicability of the obtained results are reported.

Max-min Rodeg index of bridge graphs and fullerenes

Chemical graph theory is a branch of mathematical chemistry which deals with the nontrivial applications of graph theory to solve molecular problems. A graph-based molecular descriptors commonly known as topological indices describe the structures of chemical compounds. They are used in the isomer discrimination, structure property relationship, structure activity relations. Also, the certain physicochemical properties such as boiling point, enthalpy of vaporization, stability, and so on are able to be predicted by this technique. Molecules and molecular compounds are often modeled by molecular graph which is a representation of the structural formula of a chemical compound in terms of graph theory. Recently, the Max-min rodeg index (Mm sde ) which is vertex degree-based topological index has attracted attention and gained popularity. This index give the best predictor for enthalpy of vaporization and standard enthalpy of vaporization in the set of octane isomers and also for log water activity coefficient in the set of polychlorobiphenyles. A fullerene graph is a cubic planar graph whose faces are pentagons and hexagons. In this study, the Max-min rodeg index of fullerenes and link of fullerenes is computed. Moreover, it is presented exact expressions for the Max-min rodeg index of bridge graphs.

Multiplicative Connectivity Indices of TUC4C8(R) Nanotube

Chemical graph theory is an important branch of mathematical chemistry which has wide range applications. In chemical graph theory, a molecular graph or chemical graph is a representation of the structural formula of a chemical compound in terms of graph theory. Degree based topological indices have vital role in chemical graph theory. In this paper we compute the degree based topological indices like Multiplicative rst and second Zagreb, Multiplicative rst and second Hyper-Zagreb, General rst and second Multiplicative Zagreb, Multiplicative Sum connectivity, Multiplicative product connectivity, Multiplicative ABC and Multiplicative GA indices of TUC4C8 Rhomboidal Nanotubes.

Larvicidal efficacy of 4-Dodecene derived from marine Streptomyces sp. VITVSK1 on Blood-Sucking Parasites

The present study was aimed to assess the larvicidal activity of the lead compound 4-dodecene isolated from Streptomyces sp. VITVSK1 against cattle ticks, Haemaphysalis bispinosa and Rhipicephalus (Boophilus) microplus; Anopheles subpictus and Culex quinquefasciatus larvae. The compound was methanol extracted and purified by silica gel column chromatography and preparative thin layer chromatography using a solvent system of chloroform: methanol (9:1 v/v). The active fractions were concentrated and analyzed by mass spectroscopy (MS) and based on the similarity index with reference compounds available in the mass spectra library, National Institute of Standards and Technology (NIST) the structure of the pure compound was elucidated. The structure of the purified compound was further confirmed with the help of 1H-NMR and 13C-NMR spectra. In this study, the crude extract and the lead compound 4-dodecene extracted from Streptomyces sp. VITVSK1 were tested against the larvae of the selected parasites at varying concentrations. Based on the spectral studies the compound was identified as 4-dodecene and the molecular formula of the aliphatic compound was established as C14H20O2. The methanolic extract (1000 ppm) showed antiparasitic effects after 24 h of exposure and the mortality of the parasites was observed in the larvae of A. subpictus (LC50=116.1 ppm; r2=0.864); R. microplus (LC50=331.79 ppm; r2=0.948); C. quinquefasciatus (LC50=168.59 ppm; r2=0.425) and H. bispinosa (LC50=284.02 ppm; r2= 0.885). The maximum efficacy was observed with the extracted compound 4-dodecene and the LC50 and r2 values were calculated against the larvae of A. subpictus (82.65 ppm; 0.688), R. microplus (173.48 ppm; 0.857), C. quinquefasciatus (78.32 ppm; 0.769) and against H. bispinosa (126.59 ppm; 0.840) respectively. The active compound 4-dodecene from Streptomyces sp. VITVSK1 exhibited profound larvicidal activity against blood-sucking parasites, A. subpictus, R. microplus, C. quinquefasciatus and H. bispinosa. The results of this study suggest that the active compound 4-dodecene can be probed further to be developed as a larvicidal agent.

Synthesis, X-ray structure, in silico calculation, and carbonic anhydrase inhibitory properties of benzylimidazole metal complexes

Three coordination compounds of formula {M(bmim)2Cl2} were synthetised (M = Co, Zn, and Hg) and fully characterised. Each complex incorporates 1-benzyl-2-methylimidazole (bmim) as ligand. The coordination polyhedron around the metal center for all complexes has a quasi-regular tetragonal geometry. Density functional theory calculations were carried out on the title compounds and as well on hypothetical complexes (Cu, Ni), in order to elucidate their electronic and molecular structure. The calculations reproduced the Co, Zn, and Hg experimental structures and could predict stable complexes in the case of Ni(II) and Cu(II) ions. The carbonic anhydrase (CA, EC 4.2.1.1) inhibitory effects of the three complexes were investigated. Only compound {Hg(bmim)2Cl2} (3) exhibited a modest inhibitory effect against hCA I, probably due to the affinity of Hg(II) for His residues at the entrance of the active site cavity.

Experimental study on the drying of natural latex medical gloves

The purpose of this research was to study latex film drying at 70 °C using a laboratory drying oven. Two different total solid content (TSC) latex compounds, which 45% TSC and 35% TSC were used. The undried latex films were prepared according to the common procedures used in latex gloves manufacturers, that is, by dry coagulant dipping process. The experimental results such as initial moisture content, the amount of moisture and drying time of latex films in each latex compound formula were determined. After that, the results were projected to calculate on the production capacity expand by 1 million piece/day of natural latex medical gloves. Finally, the rate of moisture entering the latex drying oven and the energy consumption of the drying oven were estimated. The results indicated that when the 35% TSC of latex compound was used. The initial moisture content of latex film was higher than 45% TSC of latex compound about 7%. The drying time of 35% TSC was longer than 45% TSC for 2.5 min and consume more energy about 10%. As a result, the 45% TSC latex compound was the better way to saving energy and managing humidity in the production line. Therefore, it was found to very useful to an approximate design length and size of actual of latex drying oven and the rate of moisture entering the oven as well.

Soymilk plant simulation to predict the formula of a new Hypothetical Product

Ideal Patterns reactors alteration by real reactor patterns, for better accuracy was done using industrial software: Aspen Plus and Hysys Version 7.1 to represent the batch real mixer and soymilk production system. Fluid package for properties prediction was chosen from the software list. A feed steam of 41,67 Kg/h (Soybean) was taken; mass fractions were given by element since the Soybean has a wide blend of substances which cannot be described as a unique compound formula. The elements were C, N, H, O, S, Na, K, Mg, Ca, Fe, P, and Cu. Final flow of 8,333 Kg/h was used to achieve the objective of this study: the elemental analysis method for the hypothetical new product prediction (based only in presence of Amino-acids and other macro and multiple substances). The macromolecules described here are the onset for new specific soymilk compounds such as the concluded on this study. Fulminic Acid Family compound and the protein analysis may correspond to new proteins which are not well-known such as the ones found in studies by the Hospital de Rhode Island in 2014. Presence of Fe and Cu in soybean was ascribed to the micronutrients that could be present in the soil of crop cultivation and in soybeans by absorption.

Progress in Experimental and Clinical Research of the Diabetic Retinopathy Treatment Using Traditional Chinese Medicine.

Diabetic retinopathy (DR), one of the most common microvascular complications of diabetic mellitus, is currently the main cause of adult-acquired blindness. The pathogenesis of DR is complex and the current clinical application of various treatment methods cannot completely prevent the development of this disease. Many reports have been published regarding the treatment of DR with Traditional Chinese Medicine (TCM), which has received increasing attention from medical practitioners worldwide. Studies published between 1994 and April 2017 were collected from the CNKI, VIP, Medline and Web of Science databases, as well as from Chinese traditional books and Chinese Pharmacopoeia, subsequently obtaining more than 550 studies. Thereafter, the status quo of DR treatment using TCM had been summarized according to four aspects- compound formula therapy, Chinese herbal medicine extracts and monomer therapy, integrated traditional Chinese and Western medicine therapy, and Chinese medicine external treatment. According to the literature reviewed herein, TCM has had definite effects on the prevention and treatment of DR, especially when used in combination with modern medical methods. However, the lack of a unified standard on the syndrome differentiation of DR and the lack of support of evidence-based medicine theory in clinical practice have been consistent concerns in previous research studies and needs to be addressed in subsequent studies.

LXHY formula inhibits choroidal neovascularization development via inhibiting the recruitment and adhesion of BMCs to the retina

Objective: The objective of this study is to investigate the inhibitory effect of LXHY, a Chinese medicine compound formula, on choroidal neovascularization (CNV) and to find the possible working mechanism. Methods: CNV was induced in C57BL/6 mice by krypton laser and bone marrow-derived cells (BMCs) isolated from enhanced green fluorescent protein (EGFP) transgenic mice were injected through tail vein 0.5–1 h after the laser surgery. The BMC-treated mice were randomly divided into two groups gavaged with either distilled water (DW group) or LXHY formula solution from day 1 after laser surgery. On days 7, 14, and 28 after treatment, histopathologic examination, fundus fluorescein angiography, and choroidal flatmount assay were performed to measure the CNV severity and BMC recruitment. CXCR4 levels in peripheral blood were measured by enzyme-linked immunosorbent assay. Stromal cell-derived factor-1α (SDF-1α), vascular cell adhesion molecule-1 (VCAM-1), and intercellular adhesion molecule-1 (ICAM-1) were detected by immunofluorescent staining. Results: On days 7 and 14 after treatment, CNV lesions in the LXHY-treated mice showed less recruitment of BMCs and were smaller in size compared to DW-treated mice. Histological examination also confirmed less severe CNV lesions in the LXHY group. CXCR4 levels in peripheral blood in the LXHY group were less than that of DW group on days 7 and 14. Moreover, the expression levels of SDF-1α, ICAM-1, and VCAM-1 at the lesion sites in the LXHY group were lower compared with the DW group. Conclusion: This experiment indicated that LXHY formula could inhibit CNV formation and development, probably by inhibiting the recruitment and attachment of BMCs into CNV area.

A New Strategy to Uncover the Anticancer Mechanism of Chinese Compound Formula by Integrating Systems Pharmacology and Bioinformatics.

Currently, cancer has become one of the major refractory diseases threatening human health. Complementary and alternative medicine (CAM) has gradually become an alternative choice for patients, which can be attributed to the high cost of leading cancer treatments (including surgery, radiotherapy, and chemotherapy) and the severe related adverse effects. As a critical component of CAM, traditional Chinese medicine (TCM) has increasing application in preventing and treating cancer over the past few decades. Huanglian Jiedu Decoction (HJD), a classical Chinese compound formula, has been recognized to exert a beneficial effect on cancer treatment, with few adverse effects reported. Nevertheless, the precise molecular mechanism remains unclear yet. In this study, we had integrated systems pharmacology and bioinformatics to explore the major active ingredients against cancer, targets for cancer treatment, and the related mechanisms of action. These targets were scrutinized using web-based Gene SeT Analysis Toolkit (WebGestalt), and 10 KEGG pathways were identified by enrichment analysis. Refined analysis of the KEGG pathways indicated that the anticancer effect of HJD showed a functional correlation with the p53 signaling pathway; moreover, HJD had potential therapeutic effect on prostate cancer (PCa) and small cell lung cancer (SCLC). Afterwards, genetic alterations and survival analysis of key targets for cancer treatment were examined in both PCa and SCLC. Our results suggested that such integrated research strategy might serve as a new paradigm to guide future research on Chinese compound formula. Importantly, such strategy contributes to studying the anticancer effect and the mechanisms of action of Chinese compound formula, which has also laid down the foundation for clinical application.