Department Of Pharmaceutical Sciences and Natural Products

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Subject: search.filters.subject.antibacterial

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    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, Pradeep
    Objectives: 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 Institute
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    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, Gurpreet
    Rhodanine 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.
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    A Review of Phytoconstituents as Antibacterial Agents
    (Bentham Science Publishers, 2022-08-04T00:00:00) Bisht, Gunjan; Singh, Ankit Kumar; Kumar, Adarsh; Kumar, Pradeep
    Background 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.