Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Pharmacophore-Based Approach for the Identification of Potent Inhibitors Against LpxC Enzyme From Salmonella typhi

Version 1 : Received: 21 December 2023 / Approved: 21 December 2023 / Online: 22 December 2023 (04:56:03 CET)

How to cite: Ahmed, M.Z.; Alqahtani, A.S.; Shukla, P.; Pal, S.K. Pharmacophore-Based Approach for the Identification of Potent Inhibitors Against LpxC Enzyme From Salmonella typhi. Preprints 2023, 2023121662. https://doi.org/10.20944/preprints202312.1662.v1 Ahmed, M.Z.; Alqahtani, A.S.; Shukla, P.; Pal, S.K. Pharmacophore-Based Approach for the Identification of Potent Inhibitors Against LpxC Enzyme From Salmonella typhi. Preprints 2023, 2023121662. https://doi.org/10.20944/preprints202312.1662.v1

Abstract

Salmonella causes various type of disease worldwide with a remarkable pace. Salmonella enteric serotype typhi (S. typhi), a gram-negative bacterium (only cause disease in man) is the mainly causative agent of Typhoid fever. Typhoid fever is most common in poor and unprivileged developing countries of Asia and Africa. One of the major components of virulence factors produced during salmonella infection is Lipid A, which acts as a potent human immuno-modulator bacterial endotoxin. Regulation of Lipid A biosynthetic pathway occurs at second step, catalyzed by LpxC, a Zn2+ dependent metalloamidase. Systematic Screening of a pool of drug datasets like natural products library from Zinc database, Asinex database, Thiophene analogues fruitfully provided us 3 potent lead molecules s1_dl_mseq2, s1_ll_mseq2, and s2_ll_mseq8 which actively binds with LpxC enzyme and could be developed into sound inhibitors of LpxC enzyme after the application of drug development and processing strategies. Wet lab experimentation is required to validate these results for further use.

Keywords

Salmonella Typhi;  LpxC; ,MD simulation; ,pharmacophore modelling;  Raetz pathway; lipid A

Subject

Biology and Life Sciences, Life Sciences

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