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In Vitro antileishmanial evaluation, molecular docking, dynamics simulations, and DFT Studies of tetrahydropyridine derivatives as potential trypanothione reductase inhibitors.

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Title: In Vitro antileishmanial evaluation, molecular docking, dynamics simulations, and DFT Studies of tetrahydropyridine derivatives as potential trypanothione reductase inhibitors.
Authors: Ataollahi E; Pharmaceutical Sciences Research Center, Shiraz University of Medical Sciences, Shiraz, Iran., Sabet R; Department of Medicinal Chemistry, Faculty of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Iran., Hatam G; Department of Parasitology and Mycology, School of Medicine, Shiraz University of Medical Sciences, Shiraz, Iran., Poustforoosh A; Medicinal and Natural Products Chemistry Research Center, Shiraz University of Medical Sciences, Shiraz, Iran., Dastkhosh N; Student Research Committee, School of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Iran., Omidi A; Student Research Committee, School of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Iran., Solhjoo A; Department of Quality Control of Drug Products, School of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Iran., Zamani L; Pharmaceutical Sciences Research Center, Shiraz University of Medical Sciences, Shiraz, Iran., Emami L; Pharmaceutical Sciences Research Center, Shiraz University of Medical Sciences, Shiraz, Iran. emamil@sums.ac.ir., Khabnadideh S; Pharmaceutical Sciences Research Center, Shiraz University of Medical Sciences, Shiraz, Iran. khabns@sums.ac.ir.; Department of Medicinal Chemistry, Faculty of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Iran. khabns@sums.ac.ir.
Source: Scientific reports [Sci Rep] 2026 May 04. Date of Electronic Publication: 2026 May 04.
Publication Type: Journal Article
Journal Info: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE
Database: MEDLINE Ultimate
Description
ISSN:2045-2322
DOI:10.1038/s41598-026-50258-y