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All Journal Biology, Medicine, & Natural Product Chemistry
Lawan, Haritha
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Biochemistry, Genetics & Molecular Biology Medicine & Pharmacology Public Health

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In silico Study on Structural Inhibition of Bacterial DNA Gyrase by Major Secondary Metabolites Found in Grape Seed Extract Lawan, Haritha; Tharakee, Hashitha
Biology, Medicine, & Natural Product Chemistry Vol 12, No 2 (2023)
Publisher : Sunan Kalijaga State Islamic University & Society for Indonesian Biodiversity

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14421/biomedich.2023.122.585-592

Abstract

In the early 20th century, during the era of investigating and identifying essential “vitamins”, scientific research focused on grape seed extracts and their bioactive components, particularly polyphenols. Extensive studies have demonstrated that grape seed extract, rich in proanthocyanidins, offers protection against a wide spectrum of diseases, encompassing inflammation, cardiac ailments, peptic ulcers, hypertension, diabetes, cancer, and microbial infections. To explore potential secondary metabolites within grape seed extract that could serve as structural inhibitors of bacterial DNA Gyrase, molecular docking studies were performed. The docking results revealed that two phytochemicals, namely (-)-catechin and Procyanidin-B2, exhibited the highest potency in inhibiting DNA gyrase subunit B. Subsequent in silico physicochemical and pharmacokinetic parameter predictions were conducted using specialized web servers for the examined phytochemicals. Notably, (-)-catechin displayed superior inhibitory and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) characteristics, suggesting its potential for utilization in synthesizing novel antibacterial compounds.
Antimicrobial Potential of Selected Phytochemicals from Hygrophila schulli; Computational Insights Perera, Pasindu Dilshan; Lawan, Haritha
Biology, Medicine, & Natural Product Chemistry Vol 13, No 1 (2024)
Publisher : Sunan Kalijaga State Islamic University & Society for Indonesian Biodiversity

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14421/biomedich.2024.131.205-214

Abstract

The escalating global concern over antibiotic resistance has led to an intensified exploration of alternative therapeutic strategies, including the utilization of plant-derived secondary metabolites. In this in-silico study, we investigated the structural inhibition of bacterial DNA Topoisomerase IV complex by major secondary metabolites extracted from the medicinal plant Hygrophila schulli. The plant is renowned for its rich phytochemical composition, possessing bioactive compounds with diverse pharmacological properties. Using computational approaches, we conducted molecular docking simulations to explore the binding affinities and interactions between the identified secondary metabolites from Hygrophila schulli and the target bacterial DNA Topoisomerase IV complex. Our results unveil promising interactions, suggesting a potential inhibitory effect on the targeted protein. Furthermore, molecular dynamics simulations were employed to examine the dynamic behavior of the ligand-protein complexes, providing insights into the stability and conformational changes over time. This in-silico exploration contributes valuable information to the understanding of the molecular interactions between plant-derived secondary metabolites and Bacterial DNA Topoisomerase IV, laying the groundwork for future experimental validations. The findings from this study may pave the way for the development of novel antimicrobial agents derived from natural sources, offering a sustainable and effective approach in the ongoing battle against antibiotic-resistant bacterial infections.
Co-Authors Perera, Pasindu Dilshan Tharakee, Hashitha