International Journal of Molecular Sciences

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Recent Advances in Medicinal Plants and Natural Products

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Dear Colleagues,

This Special Issue, entitled “Recent Advances in Medicinal Plants and Natural Products”, aims to explore the latest research and innovations in the field of natural medicine. By highlighting groundbreaking studies and discoveries, we aim to showcase the therapeutic potential of medicinal plants and natural compounds. This Special Issue will cover a wide range of topics, including the identification of novel bioactive substances, advancements in extraction and analysis techniques, and the development of plant-based treatments for various diseases. Contributions from leading experts will provide insights into the molecular mechanisms underlying the medicinal properties of natural products, fostering a deeper understanding of their role in modern healthcare and promoting wellbeing. This Special Issue also aims to serve as an invaluable resource for researchers, practitioners, and policymakers dedicated to the advancement of natural medicine and its integration into contemporary medical practices. Systematic reviews and meta-analyses that assess the recent advances in medicinal plants and natural products are also welcome to be submitted.

Prof. Dr. Ana Paula Coelho Duarte
Dr. Ângelo Luís
Guest Editors

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23 pages, 7409 KiB

Open AccessArticle

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

by Soham Bhattacharya, Pijush Kanti Khanra, Adrish Dutta, Neha Gupta, Zahra Aliakbar Tehrani, Lucie Severová, Karel Šrédl, Marek Dvořák and Eloy Fernández-Cusimamani

Int. J. Mol. Sci. 2024, 25(17), 9650; https://doi.org/10.3390/ijms25179650 - 6 Sep 2024

Abstract

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

(This article belongs to the Special Issue Recent Advances in Medicinal Plants and Natural Products)

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