School Of Basic And Applied Sciences
Permanent URI for this communityhttps://kr.cup.edu.in/handle/32116/17
Browse
5 results
Search Results
Item In Silico Studies of Indole Derivatives as Antibacterial Agents(Korean Pharmacopuncture Institute, 2023-06-30T00:00:00) Shah, Mridul; Kumar, Adarsh; Singh, Ankit Kumar; Singh, Harshwardhan; Narasimhan, Balasubramanian; Kumar, PradeepObjectives: Molecular docking and QSAR studies of indole derivatives as antibacterial agents. Methods: In this study, we used a multiple linear regressions (MLR) approach to construct a 2D quantitative structure activity relationship of 14 reported indole derivatives. It was performed on the reported antibacterial activity data of 14 compounds based on theoretical chemical descriptors to construct statistical models that link structural properties of indole derivatives to antibacterial activity. We have also performed molecular docking studies of same compounds by using Maestro module of Schrodinger. A set the molecular descriptors like hydrophobic, geometric, electronic and topological characters were calculated to represent the structural features of compounds. The conventional antibiotics sultamicillin and ampicillin were not used in the model development since their structures are different from those of the created compounds. Biological activity data was first translated into pMIC values (i.e. -log MIC) and used as a dependent variable in QSAR investigation. Results: Compounds with high electronic energy and dipole moment were effective antibacterial agents against S. aureus, indole derivatives with lower ?2 values were excellent antibacterial agents against MRSA standard strain, and compounds with lower R value and a high 2?v value were effective antibacterial agents against MRSA isolate. Conclusion: Compounds 12 and 2 showed better binding score against penicillin binding protein 2 and penicillin binding protein 2a respectively. Copyright � Korean Pharmacopuncture InstituteItem Rhodanine derivatives: An insight into the synthetic and medicinal perspectives as antimicrobial and antiviral agents(John Wiley and Sons Inc, 2022-11-30T00:00:00) Chaurasyia, Abhishek; Chawla, Pooja; Monga, Vikramdeep; Singh, GurpreetRhodanine or 2-Thioxothiazolidin-4-one is a privileged heterocyclic compound offering a wide opportunity for structural modification, lead development, and modification. It is one of the highly decorated scaffolds in the drug discovery process. Rhodanine derivatives possess a plethora of biological activities due to their ability to interact with a diverse range of protein targets, which provide tremendous opportunities to discover new drugs with different modes of action. The most common strategy for developing novel rhodanine derivatives is the introduction of structurally diverse substituents at the C-5 or N-3, or both positions. Since the inception of Epralestat into the market in 1992, the exploration of rhodanine-3-acetic acids has led to the development of novel leads against different biological targets such as MRSA, HHV-6, Mycobacterial tuberculosis, dengue, etc. In the current pandemic era, some rhodanine compounds have been explored against SARS-CoV-2. In recent years, rhodanine and its derivatives have witnessed significant progress in developing new drug leads as potential antimicrobial and antiviral agents. Different synthetic methodologies and recent developments in the medicinal chemistry of rhodanine derivatives, including biological activities, their mechanistic aspects, structure�activity relationships, and in silico findings, have been compiled in the present review. This article will benefit the scientific community and offer perspectives on how these scaffolds as privileged structures might be exploited in the future for rational design and discovery of rhodanine-based bio-active molecules. � 2022 John Wiley & Sons Ltd.Item A Review of Phytoconstituents as Antibacterial Agents(Bentham Science Publishers, 2022-08-04T00:00:00) Bisht, Gunjan; Singh, Ankit Kumar; Kumar, Adarsh; Kumar, PradeepBackground bacteria cause various infectious diseases and cause millions of deaths each year. Bacteria are broadly classified based on the phenotypic and genotypic systems. Bacteria cause resistance mainly by Plasmids, Inactivation of antibiotics, Target site modification, Preventing drug uptake, Efflux pumps, and Biofilm. Plants have been used for thousands of years for their medicinal properties to treat various diseases. Secondary metabolites like terpenes, alkaloids, phenolic com-pounds, tannins, quinones, steroids, polyketides, aromatics, and peptides are plant-derived compounds that possess antibacterial activity and decrease resistance by inhibition of biofilm formation, Efflux pump [EP] inhibitors, attenuating bacterial virulence, and Immunomodulation activity. Phy-toconstituents synergism, combination therapy (Bio-enhancers), and herbal preparation benefit anti-bacterial potential and decrease resistance. � 2023 Bentham Science Publishers.Item Repurposing FDA-approved anti-diabetic drug to target H. pylori peptidyl deformylase using computer-based drug discovery approach(Taylor and Francis Ltd., 2022-10-06T00:00:00) Singh, Atul Kumar; Maurya, Santosh; Kumar, ShashankPeptide deformylase (PDF), a metalloenzyme is an important and attractive target in antibacterial drug discovery. It removes the N-formyl group from the nascent peptide and generates a mature N-terminal end of the protein molecule. Acarbose is an FDA-approved microbial origin anti-diabetic drug and is known to alter the gut microbiota in clinical studies. The present study first time identifies the binding efficacy of acarbose isolated from a natural source against PDF. We performed molecular docking and molecular dynamics (MD) simulation studies to check the binding efficacy of acarbose with the catalytic site of Helicobacter pylori PDF. Molecular docking results of acarbose complexed with PDF showed a good docking score (?12.55 kcal/mole) in comparison to standard drug bind with PDF (?8.99 kcal/mole). Interaction with the amino acids (Gly95, Glu139, His138, Gly46 and Glu940) and metal ion present at the catalytic site of the test protein was found to be common in PDF during interaction with the acarbose and actinonin. Various parameters such as RMSD, RMSF, Rg, SASA, Hydrogen-bond formation, energy landscape and principal component analysis showed that the acarbose form stable and energetically stable complex with PDF in comparison to actinonin. Taken together, our study concludes that the acarbose possesses significant efficacy in binding at the catalytic site of H. pylori PDF. Acarbose is a FDA-approved anti-diabetic drug thus its antibacterial efficacy may be directly studied in clinical trials. Further, the in vitro and in vivo studies are needed to study the antibacterial mode of action of acarbose in physiological conditions. � 2022 Informa UK Limited, trading as Taylor & Francis Group.Item Pharmacological potential of serially extracted Solanum xanthocarpum fruit extracts and their phytochemical characterization(Taylor and Francis Ltd., 2022-05-23T00:00:00) Kumar, Shashank; Pandey, Abhay K.Pharmacological potential of serially extracted Solanum xanthocarpum fruit (SXF) extracts in terms of antioxidant, anticancer, and antibacterial activities was evaluated. Chemical characterization of the potent extract was done by HPLC, LC-MS-MS, and GC-MS techniques. In vitro antioxidant models, viz. hydroxyl radical scavenging, metal ion chelation, total antioxidant capacity, and ferric reducing antioxidant power, were used to assess the antioxidant potential of extract. Cytotoxicity of the SXF extracts was tested against prostate, ovary, and breast cancer cell lines (DU-145, IGR-OV-1, and MCF-7) using sulforhodamine (SRB) assay. The antibacterial potential was assessed against Staphylococcus aureus, Enterococcus faecalis, Pseudomonas aeruginosa, Klebsiella pneumonia, and Escherichia coli bacteria. Results indicated potential pharmacological activities and the presence of pharmacologically active phytoconstituents in the SKF extracts. � 2022 Taylor & Francis Group, LLC.