In Silico identification of bioactive compounds from Syzygium guineense (Willd.) DC. var. guineense as potential DNA gyrase inhibitors against Salmonella Typhi
Abstract
Typhoid fever, caused by Salmonella enterica serovars Typhi and Paratyphi, remains a significant public health concern in Africa, particularly in Cameroon. The emergence of multidrug-resistant Salmonella typhi strains has severely compromised the efficacy of conventional antibiotic therapies, necessitating the urgent exploration of alternative therapeutic agents. Syzygium guineense , ( S. guineense ) a plant traditionally employed in the Ndop region of Cameroon for typhoid fever management, represents a promising source of novel antimicrobial compounds. This study employed computational approaches to identify bioactive, non-toxic phytocompounds from S. guineense with potential DNA gyrase inhibitory activity. Using AutoDock Vina integrated into PyRx, molecular docking was performed on 154 compounds reportedly isolated from various parts of S. guineense against the Salmonella DNA gyrase A C-terminal domain. Physicochemical properties, pharmacokinetic profiles, toxicity parameters, and biological activity predictions were assessed using SwissADME, ADMETlab 3.0 and PASS. Molecular dynamics simulations were conducted using GROMACS on promising candidates to elucidate the stability and dynamics of protein-ligand complexes. Thirty compounds demonstrated favorable binding affinities (≤-7.0 kcal/mol). Five lead compounds (PubChem CIDs: 590,916, 22,841,567, 56,843,093, 5487,413, and 5280,459) emerged as potential DNA gyrase inhibitors. These compounds represent promising scaffolds for…
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