Potential Bioactive Compounds Research Articles

Recent Insights into Nanoparticulate Carrier Systems of Curcumin and its Clinical Perspective in the Management of Various Health Issues.

Curcumin is a potent bioactive compound of Curcuma longa. Curcumin comprises a broad spectrum of biological activities, including hepatoprotective, anticancer, antimicrobial, anti-inflammatory, antitumor, anti-oxidant, etc. However, its low aqueous solubility, rapid excretion, and poor bioavailability restricted its therapeutic uses. To resolve these issues, novel nano-systems have now been developed to increase the bioactivity and bioavailability of curcumin by lowering the particle size, altering the surface, and increasing the efficacy of its encapsulation with various nanocarriers. Nanotechnology-based treatments can broaden the outlook for individuals with critical conditions. This article explores curcumin-based nanoparticulate carrier systems that should be employed to overcome this natural ingredient's inherent limitations. These nanocarriers also provide physical and chemical stability by encapsulating the drug into the core or matrix of the lipids or polymers. Nanotechnologists developed curcumin-encapsulated various nanoparticulate systems, including solid lipidic nanoparticles, polymeric nanoparticles, nano-structured lipid carriers, polymer conjugates, etc., to improve curcumin bioavailability and boost the sustained release of curcumin to target cells.

Explored potential hypoglycemic, hypolipidemic, and anti‐hyperuricemic components from Rheum tanguticum combing affinity ultrafiltration with four enzyme targets

AbstractDue to its variety of biological activities, rhubarb has been widely applied worldwide with a long history. However, the potential bioactive compounds in Rheum tanguticum responsible for hypoglycemic, hypolipidemic, and anti‐hyperuricemic activities as well as their underlying mechanisms remain elusive. In order to explore these specific multifunctional ingredients, the in vitro α‐glucosidase and pancreatic lipase inhibitory assays were first determined, and the results indicated that R. tanguticum possessed remarkable hypoglycemic and hypolipidemic activities. Then, 14, 23, 15, and 10 active compounds in R. tanguticum were fast screened out by employing the bio‐affinity ultrafiltration with LC‐MS (Liquid Chromatograph‐Mass Spectrometer) strategy, which displayed various binding abilities to α‐glucosidase, α‐amylase, lipase, and xanthine oxidase enzymes, respectively. Further verifications of potential bioactive ingredients were implemented by molecule docking and the enzyme inhibitory assays in vitro. At last, the first interaction network between multifunctional components in R. tanguticum and their targets was further constructed facilitating to decipher the underlying mechanisms of action regarding R. tanguticum. The present work suggests that R. tanguticum may be a promising natural therapeutics and have good potential to be developed to prevent and treat diabetes, obesity, and gout in the near future.

Plant secondary metabolites as potential bioinsecticides? Study of the effects of plant-derived volatile organic compounds on the reproduction and behaviour of the pest beetle Tenebrio molitor

Modern agriculture has many environmental consequences, such as soil contamination, accumulation of toxic compounds in the environment or risk of adverse effects on nontarget organisms and for these reasons, scientists are seeking a more environmentally friendly alternative to synthetic insecticides. This study investigated the effects of four plant secondary metabolites classified as volatile organic compounds (VOCs), which have potential as bioinsecticides, (E)-2-decenal, furfural, 2-undecanone and (E,E)-2–4-decadienal, in concentrations 10−5 and 10−7 M, on female reproductive processes and larval hatchability of the Tenebrio molitor beetle. Our study indicates proper development of ovaries after application of compounds however the volume of terminal oocytes was significantly reduced, with the strongest effect of (E)− 2-decenal which reduced the volume approximately three times. The relative vitellogenin expression level was reduced, with the strongest effect observed after application of furfural, (E,E)− 2–4-decadienal and (E)− 2-decenal in concentration 10−7 M, at the same time patency index was significantly reduced up to 2-times after application of furfural at 10−7 M. What is more important morphological changes translated into physiological ones. The number of laid eggs was affected, with the strongest inhibition after application of furfural (∼43% reduction), (E,E)− 2–4-decadienal (∼33%) and (E)− 2-decenal at concentration 10−7 M (∼33%). Moreover, we observed up to 13% (in case of 2-undecanone) decrease in larval hatchability. Tested compounds exhibited a repellent effect and caused 60% reduction of insect survivability after (E)− 2-decenal at concentration 10−5 M. Altogether, VOCs seems like potential bioactive compounds in plant protection.

Nigella sativa L. seed extracts promote wound healing progress by activating VEGF and PDGF signaling pathways: An in vitro and in silico study.

Background: A significant area of clinical research is the development of natural wound healing products and the management of chronic wounds. Healing wounds with medicinal plants has been a practice of ancient civilizations for centuries. Nigella sativa L ( N. sativa) is a medicinal plant that has several pharmacological properties. Methods: The present study evaluated the wound healing properties of Nigella sativa L. ( N. sativa) seed extracts using normal cell lines such as normal human dermal fibroblasts (NHDFs) and human umbilical vein endothelial cells (HUVECs). The expression levels of vascular endothelial growth factor (VEGF) and platelet-derived growth factor (PDGF) were analyzed through western blot analysis. Furthermore, computational analyses were carried out to screen the potential bioactive compounds for wound healing applications. Results: The results of the 3-(4,5-dimethylthiazol-2-yl)-5-(3-carboxymethoxyphenyl)-2-(4-sulfophenyl)-2H-tetrazolium (MTS) assay revealed that, all the tested solvent extracts of N. sativa seeds (including ethanol, ethyl acetate, chloroform, and petroleum ether) did not exert any cytotoxic effects at the tested concentrations. Furthermore, the western blot analysis showed elevated levels of VEGF and PDGF upon treatment with N. sativa seed extracts. Gas chromatography-mass spectrometry (GC-MS) analysis of N. sativa extracts identified 268 phytocompounds. Molecular docking studies revealed that three phytocompounds of N. sativa extracts, including tricyclo[20.8.0.0(7,16)]triacontane, 1(22),7(16)-diepoxy-, adaphostin and obeticholic acid had strong binding affinity with wound healing-related target proteins, showing docking scores ranging from -5.5 to -10.9 Kcal/mol. These compounds had acceptable Absorption, Distribution, Metabolism, and Excretion (ADME) properties. Conclusions: Based on these results, N. sativa seed extracts might possess potential wound healing properties owing to the presence of a wide range of bioactive components.

Integrated molecular and quantum mechanical approach to identify novel potent natural bioactive compound against 2′-O-methyltransferase (nsp16) of SARS-CoV-2

With the advent of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) outbreak, efforts are still in progress to find out a functional cure for the infection. Among the various protein targets, nsp16 capping protein is one of the vital targets for drug development as it protects the virus against the host cell nucleases and evading innate immunity. The nsp16 protein forms a heterodimer with a co-factor nsp10 and triggers 2′-O-methyltransferase activity which catalyzes the conversion of S-adenosyl methionine into S-adenosyl homocysteine. The free methyl group is transferred to the 2′-O position on ribose sugar at the 5′ end of mRNA to form the cap-1 structure which is essential for replication of the virus and evading the innate immunity of the host. In this study, we identify a potential lead natural bioactive compound against nsp16 protein by systematic cheminformatic analysis of more than 144k natural compounds. Virtual screening, molecular docking interactions, ADMET profiling, molecular dynamics (MD) simulations, molecular mechanics-generalized born surface area (MM-GBSA), free energy analysis and density functional theory analysis were used to discover the potential lead compound. Our investigation revealed that ZINC8952607 (methyl-[(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)aminomethyl]BLAHone) has the greatest binding affinity and best pharmacokinetic parameters due to presence of carbazol and BLAHone (biaryl moiety). Further, time-dependent MD simulation analysis substantiates the stability and rigidness of nsp16 protein even after interaction with the lead compound. We believe that the compound ZINC8952607 might establish as a novel natural drug candidate against CoVID-19 infection. Communicated by Ramaswamy H. Sarma

Variation of the Nutritional Composition and Bioactive Potential in Edible Macroalga Saccharina latissima Cultivated from Atlantic Canada Subjected to Different Growth and Processing Conditions.

Macroalgae are a new food source in the Western world. The purpose of this study was to evaluate the impact of harvest months and food processing on cultivated Saccharina latissima (S. latissima) from Quebec. Seaweeds were harvested in May and June 2019 and processed by blanching, steaming, and drying with a frozen control condition. The chemical (lipids, proteins, ash, carbohydrates, fibers) and mineral (I, K, Na, Ca, Mg, Fe) compositions, the potential bioactive compounds (alginates, fucoidans, laminarans, carotenoids, polyphenols) and in vitro antioxidant potential were investigated. The results showed that May specimens were significantly the richest in proteins, ash, I, Fe, and carotenoids, while June macroalgae contained more carbohydrates. The antioxidant potential of water-soluble extracts (Oxygen Radical Absorbance Capacity [ORAC] analysis-625 µg/mL) showed the highest potential in June samples. Interactions between harvested months and processing were demonstrated. The drying process applied in May specimens appeared to preserve more S. latissima quality, whereas blanching and steaming resulted in a leaching of minerals. Losses of carotenoids and polyphenols were observed with heating treatments. Water-soluble extracts of dried May samples showed the highest antioxidant potential (ORAC analysis) compared to other methods. Thus, the drying process used to treat S. latissima harvested in May seems to be the best that should be selected.

Lichen-Derived Actinomycetota: Novel Taxa and Bioactive Metabolites.

Actinomycetes are essential sources of numerous bioactive secondary metabolites with diverse chemical and bioactive properties. Lichen ecosystems have piqued the interest of the research community due to their distinct characteristics. Lichen is a symbiont of fungi and algae or cyanobacteria. This review focuses on the novel taxa and diverse bioactive secondary metabolites identified between 1995 and 2022 from cultivable actinomycetota associated with lichens. A total of 25 novel actinomycetota species were reported following studies of lichens. The chemical structures and biological activities of 114 compounds derived from the lichen-associated actinomycetota are also summarized. These secondary metabolites were classified into aromatic amides and amines, diketopiperazines, furanones, indole, isoflavonoids, linear esters and macrolides, peptides, phenolic derivatives, pyridine derivatives, pyrrole derivatives, quinones, and sterols. Their biological activities included anti-inflammatory, antimicrobial, anticancer, cytotoxic, and enzyme-inhibitory actions. In addition, the biosynthetic pathways of several potent bioactive compounds are summarized. Thus, lichen actinomycetes demonstrate exceptional abilities in the discovery of new drug candidates.

Effective bioactive compounds and their antiviral properties from some selected aquatic plants through in silico and in vitro approaches

The current study focused on the chosen phytochemicals from some aquatic plants for the potent antiviral activity. The fourteen aquatic plants were selected with potent bioactive compounds for antiviral activity. The preliminary study was confirmed with the molecular docking study to the binding affinity with the protein (4R0E and 1AT3) from RCSB PDB (protein data bank) in pdb. Format. Chlorogenic acid from Ipomea aquatica showed the highest binding (−7.9 and −9.6) followed by Rosmarinic acid from Zostera marina (−8.1 and −8.8), carrageenan from Odonthalia floccosa (−8.0 and −8.1) for polio and herpes simplex virus, respectively using two viral proteins (PDB ID: 4R0E and 1AT3). The same phytochemicals were then tested in vitro utilizing the vero cell line's cytopatheic technique against the poliovirus and the herpes simplex virus type-1. The result revealed chlorogenic acid, rosmarinic acid and carrageenan showed significant result (p < 0.01) at the dose dependent manner. Finally, concluded that in silico approach helped in determination of antiviral efficacy by the binding affinity of compounds with the viral protein and further confirmed using viral strains as potent antiviral agents.

The efficacy of alpha-lipoic acid in the management of burning mouth syndrome: An updated systematic review of randomized controlled clinical trials.

Burning mouth syndrome (BMS) causes burning or uncomfortable feelings in the oral cavity without any obvious injuries. This condition's etiopathogenesis is still unknown, consequently, BMS management is very challenging. Alpha-lipoic acid (ALA) is a naturally occurring potent bioactive compound that has been found to be useful in the management of BMS in many studies. Therefore, we conducted a comprehensive systematic review to investigate the usefulness of ALA in the management of BMS based on randomized controlled trials (RCTs). Different electronic databases, including PubMed, Scopus, Embase, Web of Science, and Google Scholar, were extensively searched to find relevant studies. This study included nine RCTs that matched the inclusion criteria. In most studies, ALA was given at a dose of 600-800 mg/day, with up to two months of follow-up. The majority of studies (six out of nine studies) indicated that ALA was more effective in BMS patients than in the placebo-controlled group. This comprehensive systematic review provides evidence of the positive outcomes of the treatment of BMS with ALA. However, more research might be needed before ALA can be considered the first-line therapy for BMS.

Elucidation of the underlying mechanism of Hua-ban decoction in alleviating acute lung injury by an integrative approach of network pharmacology and experimental verification

The pathogenic hyper-inflammatory response has been regarded as the major cause of the severity and death related to acute lung injury (ALI). Hua-ban decoction (HBD) is a classical prescription in traditional Chinese medicine (TCM). It has been extensively used to treat inflammatory diseases; however, its bioactive components and therapeutic mechanisms remain unclear. Here, we established a lipopolysaccharide (LPS)-induced ALI model that presents a hyperinflammatory process to explore the pharmaco-dynamic effect and underlying molecular mechanism of HBD on ALI. In vivo, we confirmed that in LPS-induced ALI mice, HBD improved pulmonary injury by via down-regulating the expression of proinflammatory cytokines, including IL-6, TNF-α, and macrophage infiltration, as well as macrophage M1 polarization. Moreover, in vitro experiments in LPS-stimulated macrophages demonstrated that the potential bioactive compounds of HBD inhibited the secretion of IL-6 and TNF-α. Mechanically, the data revealed that HBD treatment of LPS-induced ALI acted via NF-κB pathway, which regulated macrophage M1 polarization. Additionally, two major HBD compounds, i.e., quercetin and kaempferol, showed a high binding affinity with p65 and IkBα. In conclusion, the data obtained in this study demonstrated the therapeutic effects of HBD, which indicates the possibility for the development of HBD as a potential treatment for ALI.

Antioxidant and hepatoprotective activities of methanolic extract of Fimbristylis miliacea (L.) Vahl

BackgroundFimbristylis miliacea (Cyperaceae) is a grass like herb, widely used in traditional medicine. In our previous study, this plant demonstrated promising in vitro antioxidant activities. The present work evaluated antioxidant and hepatoprotective activities of methanolic extract of F. miliacea through in vivo studies. MethodsThe overall study was structured involving CCl4 toxicant mice model for antioxidant and hepatoprotective effects. Three different doses of 100, 200 and 400 mg/kg.bw were administered to mice. HPLC-DAD was performed for chemical characterization of methanolic extract of F. miliacea. ResultsMethanolic extract of F. miliacea increased superoxide dismutase (SOD), catalase (CAT), glutathione (GSH) and decreased malondialdehyde (MDA) level in liver, kidney and brain. Concentrations of liver marker enzymes including alanine aminotransferase (ALT), aspartate aminotransferase (AST), alkaline phosphatase (ALP), and bilirubin in serum were also reduced and restored to normal level after extract administration. Liver histopathology showed recovery of hepatocellular injury after administration of plant extract. In HPLC, ten polyphenolic compounds were detected including caffeic acid and kaempferol, both at high concentrations. ConclusionThe study indicated that F. miliacea has antioxidant and hepatoprotective potentials and contains potential bioactive compounds.

ETHNOPHARMACOLOGICAL PROPERTIES AND THERAPEUTIC USES OF OPHIORRHIZA MUNGOS LINN : A REVIEW

Ophiorrhiza mungos L, is an Ayurvedic herb ,belonging to the family Rubiaceae, commonly known asMongoose plant is an ethnobotanically important plant containing Camptothecin as a potent natural bioactive compound. The genus Ophiorrhiza is known to be a natural source of Camptothecin and diverse biological activities. Camptothecin (CPT), a cytotoxic quinoline indole alkaloid is an important source for the synthesis of some of the major anti-cancer agents such as irinotecan and topotecan. O.mungos is a plant which yields contain Camptothecin in a significantly high amount. The plant is gaining recognition due to its diversified medicinal value however it has been categorized as an endangered plant. Alternative method of propagation like tissue culture, cell suspension culture, root culture, seedling culture etc aims at large scale production of the plant. Scientific literature regarding the Ophiorrhiza plants revealed their wide distribution across Asia and the neighbouring countries, where they were utilised as traditional medicine to treat various diseases. Several secondary metabolites like alkaloids, flavonoids, steroids, terpenoids, and fatty acids etc, exhibiting anti- bacterial, anti-viral, anti-ulcer, anti-helminthic and anti-venom properties are extracted from various parts of the plant. Here we aim to provide an overview of the importance of Ophiorrhiza mungos , a member of genus Ophiorrhiza its botanical properties, phytochemical and pharmaceutical aspects with interest on camptothecin and its future prospects. The review is an attempt to provide insights in our gap of knowledge that needs concern and bridge the gaps between its bioactive compound, traditional uses and pharmacological activities in an approach to provide long term benefits to society.

Naphth[1,2-d]imidazoles Bioactive from β-Lapachone: Fluorescent Probes and Cytotoxic Agents to Cancer Cells

Theranostics combines therapeutic and imaging diagnostic techniques that are extremely dependent on the action of imaging agent, transporter of therapeutic molecules, and specific target ligand, in which fluorescent probes can act as diagnostic agents. In particular, naphthoimidazoles are potential bioactive heterocycle compounds to be used in several biomedical applications. With this aim, a group of seven naphth[1,2-d]imidazole compounds were synthesized from β-lapachone. Their optical properties and their cytotoxic activity against cancer cells and their compounds were evaluated and confirmed promising values for molar absorptivity coefficients (on the order of 103 to 104), intense fluorescence emissions in the blue region, and large Stokes shifts (20-103 nm). Furthermore, the probes were also selective for analyzed cancer cells (leukemic cells (HL-60). The naphth[1,2-d]imidazoles showed IC50 between 8.71 and 29.92 μM against HL-60 cells. For HCT-116 cells, values for IC50 between 21.12 and 62.11 μM were observed. The selective cytotoxicity towards cancer cells and the fluorescence of the synthesized naphth[1,2-d]imidazoles are promising responses that make possible the application of these components in antitumor theranostic systems.

Identification of potential bioactive compounds of Passiflora edulis leaf extract against colon adenocarcinoma cells

Plant bioactive compounds such as flavonoids and triterpenes can affect lipid metabolism. Here, we report the cytotoxic and lipid-lowering activities of the ethanolic extract of P. edulis leaves on human colon adenocarcinoma SW480 cells, also the molecular interactions of bioactive compounds present in P. edulis extract on ACC and HMGCR enzymes. The extract reduced cell viability and decreased intracellular triglyceride content by up to 35% and 28% at 24 and 48 h, respectively; whereas the effect was evident on cholesterol only at 24 h. In-silico analysis revealed that luteolin, chlorogenic acid, moupinamide, isoorientin, glucosyl passionflower, cyclopasifloic acid E and saponarin had optimal molecular coupling on Acetyl-CoA Carboxylase 1 and 2 as well as 3-hydroxy-3-methyl-glutaryl-CoA reductase, with possible inhibitory effects. These results show the ability of ethanolic extract to reduce intracellular levels of cholesterol and triglycerides in SW480 cells, which attracts attention for the treatment of colorectal cancer.

Hepatoprotective effect of water bamboo shoot (Zizania latifolia) extracts against acute alcoholic liver injury in a mice model and screening of bioactive phytochemicals

AbstractIn this study, the hepatoprotective effect of alkali extract (NE) of water bamboo shoot (WBS) against acute alcoholic liver injury (ALI) in mice was evaluated, and its underlying mechanisms were explored. Animal experiment demonstrated that NE exhibited hepatoprotective effect on alcoholic intake‐induced ALI via significantly enhancing the hepatic activities of alcohol dehydrogenase (ADH), acetaldehyde dehydrogenase (ALDH), superoxide dismutase (SOD), glutathione peroxidase (GSH‐Px), and catalase (CAT), whereas significantly attenuated hepatic levels of malondialdehyde (MDA), interleukin‐1β (IL‐1β), interleukin‐6 (IL‐6), and tumor necrosis factor‐α (TNF‐α). The potential molecular mechanism and bioactive compounds of NE against ALI were explored by bioinformatics analysis and isosinensetin was found to be the major bioactive compounds in NE against ALI. The western blot analysis showed that NE inhibited phosphorylation of p65 and IκBα to suppress the NF‐κB pathway. Overall our result indicated that WBS possesses potential hepatoprotective effects against ALI.

2-(dec-2-enyl)-3-methyl quinolin-4-ol-C20H27NO and 7-amino-N-methyl phenazine-1-carboxamide—C14 H13 N4O2: potent bio-active compounds against dengue vector Aedes aegypti

2-(dec-2-enyl)-3-methyl quinolin-4-ol-C20H27NO and 7-amino-N-methyl phenazine-1-carboxamide—C14 H13 N4O2: potent bio-active compounds against dengue vector Aedes aegypti

Ellagitannins from Castanea sativa Mill. Leaf Extracts Impair H. pylori Viability and Infection-Induced Inflammation in Human Gastric Epithelial Cells.

Helicobacter pylori (H. pylori) is an etiologic factor of peptic ulcer disease and gastric cancer. Virulent strains of H. pylori are correlated with the severity of gastritis, due to NF-κB activation and IL-8 expression at the epithelial level. Ellagitannins have been documented for antibacterial and anti-inflammatory activities, thus suggesting their potential use in gastritis. Recently, several authors, including our group, demonstrated that tannin-rich extracts from chestnut byproducts, at present considered agricultural waste, display promising biological activities. In this work, we detected high levels of polyphenols in hydroalcoholic extracts from chestnut leaves (Castanea sativa L.). Among polyphenols, the ellagitannin isomers castalagin and vescalagin (about 1% w/w of dry extract) were identified as potential bioactive compounds. In GES-1 cells infected by H. pylori, leaf extract and pure ellagitannins inhibited IL-8 release (IC50 ≈ 28 µg/mL and 11 µM, respectively). Mechanistically, the anti-inflammatory activity was partly due to attenuation of NF-κB signaling. Moreover, the extract and pure ellagitannins reduced bacterial growth and cell adhesion. A simulation of the gastric digestion suggested that the bioactivity might be maintained after oral administration. At the transcriptional level, castalagin downregulated genes involved in inflammatory pathways (NF-κB and AP-1) and cell migration (Rho GTPase). To the best of our knowledge, this is the first investigation in which ellagitannins from plant extracts have demonstrated a potential role in the interaction among H. pylori and human gastric epithelium.

Synthesis, characterization, anticancer, anti-inflammatory activities, and docking studies of 3,5-disubstituted thiadiazine-2-thiones

Abstract In the search for potent bioactive compounds, a series of tetrahydro-2H-1,3,5-thiadiazine-2-thiones (1–13) were synthesized in good yield and characterized by means of 1H NMR, 13C NMR, and mass spectral data. The anticancer activity of the compounds was evaluated against HeLa cell line and anti-inflammatory potential via nitric oxide (NO) inhibition. Among the screened compounds, 2-(5-(3-methoxypropyl)-6-thioxo-1,3,5-thiadiazinan-3-yl) propionic acid (3), 2-(5-cyclopropyl-6-thioxo-1,3,5-thiadiazinan-3-yl) propionic acid (5), 2-(5-cyclopropyl)-6-thioxo-1,3,5-thiadiazinan-3-yl) acetic acid (6), and 2-(5-butyl-6-thioxo-1,3,5-thiadiazinan-3-yl) acetic acid (9) were the most potent against HeLa cell line with IC50 values &lt;4 µM, whereas the rest of the series exhibited moderate-to-good activities. All the compounds were potent NO inhibitors with IC50 values ranging from &lt;0.4 to 14.9 µM. Docking studies, binding orientations, and interaction plots showed strong interaction of the studied compounds with the inducible NO synthase enzyme via strong hydrogen bonds and hydrophobic interactions, which authenticate the in vitro results. These newly synthesized compounds could lead to the discovery of anticancer drugs.

Identification of bioactive compounds Inhibitors of M. tuberculosis Growth Using Whole Cell Based High-Throughput Screening

Drug discovery and development for Mycobacterium tuberculosis (Mtb) has progressed significantly in more than 20 years, although it is still woefully underfunded. From a drug discovery perspective, tuberculosis is a particularly challenging disease. Screening for new antimicrobial agents is routinely conducted only against actively replicating bacteria. However, it is now widely accepted that a physiological state of nonreplicating persistence (NRP) is responsible for antimicrobial tolerance in many bacterial infections. The MICs of 138 established pure bioactive compounds determined in microplate cultures, of which anaerobic conditions were maintained for ten days and, for comparative purposes, aerobic conditions for seven days. Cultures exposed to drugs under anaerobic conditions followed by 28h of “recovery” under ambient oxygen produced a luminescent signal that was, for most compounds, proportional to the number of hits determined &gt; 90% in MICs MABA was 99 (71.7%), GAS was 118 (85.5%), and MICs LORA was 7 (5.1%). As a result, aerobic and anaerobic bacteria conditions in vitro assays are prone to support a drug discovery program for tuberculosis. These potential bioactive compounds are in the drug discovery and development of anti-tubercular drugs.

Antibacterial activity of a novel compound isolated from Bacillus licheniformis for treating bacterial infections in fishes: An in-silico approach.

Aeromonas hydrophila is a fish pathogen which is widely associated with diseases related to freshwater fishes. Vibrio parahemolyticus is a major globally emerging marine pathogen. Seven novel compounds were extracted from the ethyl acetate extract of Bacillus licheniformis, a novel marine bacterium isolated from marine actinomycetes. The compounds were identified using Gas Chromatography-Mass Spectroscopy (GC-MS). Only one bioactive compound having potent antibacterial activity was virtually screened to understand its drug-like property according to Lipinski's rule. The core proteins, 3L6E and 3RYL from the pathogens, A. hydrophila and V. parahemolyticus were targeted for drug discovery. In the present in-silico approach, Phenol,2,4-Bis(1,1-Dimethylethyl) a potent bioactive compound present in Bacillus licheniformis was used to prevent the infection due to the two pathogens. Further, using this bioactive compound, molecular docking was done to block their specific target proteins. This bioactive compound satisfied all the five rules of Lipinski. Molecular docking result revealed the best binding efficacy of Phenol,2,4-Bis(1,1-Dimethylethyl) against 3L6E and 3RYL with -4.24kcal/mol and -4.82kcal/mol, respectively. Molecular dynamics (MD) simulations were also executed to determine the binding modes as well as the stability of the protein-ligand docking complexes in the dynamic structure. The in vitro toxicity analysis of this potent bioactive compound against Artemia salina was carried out, revealing the non-toxic nature of B. licheniformis ethyl acetate extract. Thus, the bioactive compound of B. licheniformis was found to be a potent antibacterial agent against A. hydrophila and V. parahemolyticus.