Identification of potential novel inhibitors against glutamine synthetase enzyme of Leishmania major by using computational tools

Glutamine Synthetase (GS) is functionally important in many pathogens, so its viability as a drug target has been widely investigated. We identified Leishmania major glutamine synthetase (Lm-GS) as an appealing target for developing potential leishmaniasis inhibitors. Comparative modeling, virtual screening, MD simulations along with MM-PBSA analyses were performed and two FDA approved compounds namely Chlortalidone (id ZINC00020253) and Ciprofloxacin (id ZINC00020220) were identified as potential inhibitor among the screened library. These compounds may be used as a lead molecule, although additional in vitro and in vivo testing is required to establish its anti-leishmanial effect. Hence, the goal of this study was to locate and identify certain medications that were previously FDA-approved for definite disorders and that might show anti-leishmanial effect. Due to GS's presence in additional Leishmania species, a novel medication docked with Lm-GS may have broad anti-leishmania efficacy.Communicated by Ramaswamy H. Sarma