Work

Mangrove derived metabolites as potential antibacterial leads: An integrated in silico study

Year: 2025

Type: article

Abstract: The increasing prevalence of antibiotic resistance necessitates the exploration of novel antibacterial agents. This study investigates antibacterial compounds isolated from Indian mangrove species and evaluates their potential as therapeutic agents through in silico analysis. A comprehensive literature review was conducted to identify compounds exhibiting antibacterial activity, followed by molecular docking, physicochemical, pharmacokinetic, and toxicity evaluations using computational tools such as AutoDock Vina, SwissADME, and ProTox-II. Several compounds, including, amocurines D and E (MIC: 3.1 μg/mL) from Aglaia cucullata and myricetin, and quercetin (MIC: 6 μg/mL) from Lumnitzera racemosa exhibited potent activity against both Gram-positive and Gram-negative pathogens, while oleanolic acid and betulinic acid demonstrated significant effectiveness against Mycobacterium tuberculosis, with MIC values of 25 and 50 μg/mL, respectively. Molecular docking studies revealed that several compounds, including Compound 7, exhibited superior binding affinities compared to ciprofloxacin. Evaluations of drug-likeness and pharmacokinetic confirmed that most compounds adhered to Lipinski's Rule of Five, suggestive favorable oral bioavailability. Toxicity profiling indicated low cytotoxicity and high safety margins. A comparative analysis identified compounds 19, 20, 23, 24, 32, and 52 as promising candidates based on drug-likeness and binding affinity. Additionally, compounds 30, 52, and 53 exhibited both drug-likeness and low toxicity, further reinforcing their safety profile. Quinazarin (Compound 52) isolated from the mangrove species Rhizophora mucronata emerged as the most promising lead, meeting all drug-likeness, pharmacokinetic, and toxicity criteria with a favorable docking score of −7.1 kcal/mol. This study emphasizes the potential of mangrove-derived bioactive compounds as novel antibacterial agents and highlights the need for further preclinical and clinical research, focusing primarily on in vitro and in vivo validation to validate their efficacy and safety for therapeutic applications. • Computationally evaluated antibacterial compounds from Indian mangrove species. • Compounds 19, 20, 23, 24, 30, 32, 52, and 53 met key drug-likeness and toxicity. • Quinazarin (Compound 52) from Rhizophora mucronata emerged as most promising lead.

Source: Results in Chemistry

DOI: 10.1016/j.rechem.2025.103010

Authors: Nutan Kumari, Nickita Dutta, Anushka Lather, Nitin Mantri, Kundan Kumar

Institutions: Birla Institute of Technology and Science, Pilani - Goa Campus, Birla Institute of Technology and Science, Pilani, RMIT University

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: gold

Estimated APC paid: $1,870