Computational Screening of T-Muurolol for an Alternative Antibacterial Solution against Staphylococcus aureus Infections: An In Silico Approach for Phytochemical-Based Drug Discovery

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(17), P. 9650 - 9650

Published: Sept. 6, 2024

Staphylococcus aureus infections present a significant threat to the global healthcare system. The increasing resistance existing antibiotics and their limited efficacy underscores urgent need identify new antibacterial agents with low toxicity effectively combat various S. infections. Hence, in this study, we have screened T-muurolol for possible interactions several aureus-specific bacterial proteins establish its potential as an alternative agent. Based on binding affinity amino acids, was identified inhibitor of lipase, dihydrofolate reductase, penicillin-binding protein 2a, D-Ala:D-Ala ligase, ribosome protection tetracycline determinant (RPP TetM), which indicates potentiality against multi-drug-resistant strains. Also, exhibited good antioxidant anti-inflammatory activity by showing strong flavin adenine dinucleotide (FAD)-dependent nicotinamide phosphate (NAD(P)H) oxidase, cyclooxygenase-2. Consequently, molecular dynamics (MD) simulation recalculating free energies elucidated interaction stability targeted proteins. Furthermore, quantum chemical structure analysis based density functional theory (DFT) depicted higher energy gap between highest occupied orbital lowest unoccupied (EHOMO-LUMO) lower index, moderate electrophilicity suggests hardness less polarizability reactivity. Additionally, pharmacological parameters ADMET, Lipinski’s rules, bioactivity score validated it promising drug candidate high toward ion channel modulators, nuclear receptor ligands, enzyme inhibitors. In conclusion, current findings suggest agent that might be phytochemical-based aureus. This study also further clinical research before human application.

Language: Английский

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Probing the antibacterial mechanism of Aloe vera based on Network Pharmacology and Computational Analysis

Journal of Molecular Graphics and Modelling, Journal Year: 2025, Volume and Issue: unknown, P. 109034 - 109034

Published: March 1, 2025

Language: Английский

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Computational screening of T-muurolol for an alternative antibacterial solution againstStaphylococcus aureusinfections: A state-of-the-art phytochemical-based drug discovery approach

bioRxiv (Cold Spring Harbor Laboratory), Journal Year: 2024, Volume and Issue: unknown

Published: June 10, 2024

Abstract Staphylococcus aureus infections present a significant threat to the global healthcare system. The increasing resistance existing antibiotics and their limited efficacy underscores urgent need identify new antibacterial agents with low toxicity effectively combat various S. infections. Hence, in this study, we have screened T-muurolol for possible interactions several -specific bacterial proteins establish its potential as an alternative agent. Based on binding affinity amino acids was identified inhibitor of lipase, dihydrofolate reductase, penicillin-binding protein 2a, D-Ala:D-Ala ligase, RPP TetM, which indicates potentiality against multi-drug resistant strains. Also, exhibited good antioxidant anti-inflammatory activity by showing strong FAD-dependent NAD(P)H oxidase, cyclooxygenase-2. Consequently, MD simulation recalculating free energies elucidated interaction stability targeted proteins. Furthermore, quantum chemical structure analysis based density functional theory (DFT) depicted higher E HOMO-LUMO energy gap lower index, moderate electrophilicity suggests hardness less polarizability reactivity. Additionally, pharmacological parameters ADMET, Lipinski’s rules, bioactivity score validated it promising drug candidate high toward ion channel modulators, nuclear receptor ligands, enzyme inhibitors. In conclusion, current findings suggest agent that might be phytochemical-based . This study also further clinical research before human application. Author Summary significantly contributes mortality, over 1 million deaths annually accredited At same time, antimicrobial (AMR) is critical public health issue, responsible estimated 1.27 globally 2019. overuse abuse antimicrobials both veterinary medicine are primary drivers AMR, complicating treatment risks associated surgeries other medical events. Despite availability such methicillin, vancomycin, daptomycin, linezolid, emergence multidrug-resistant poses formidable challenge effective treatment. Due resilience antibiotics, there discover drugs Since time immemorial, phytochemicals been valued rich biological properties safety treating computationally investigated Our molecular docking approaches provide insights into pharmacokinetic analyses offer valuable information about T-muurolol’s candidate, supporting development

Language: Английский

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A critical review on phytochemicals as antiviral medications for SARS-CoV-2 virus infection

Naunyn-Schmiedeberg s Archives of Pharmacology, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 1, 2024

Language: Английский

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