Title: In silico drug target identification and pharmacophore mapping for Leishmania donovani based on metabolic pathways

Authors: Nikita Chordia; Deepak Bhayal; Priyesh Hardia

Addresses: Bioinformatics Sub Centre, School of Biotechnology, Devi Ahilya University, Khandwa Rd., Indore – 452001, India ' Bioinformatics Sub Centre, School of Biotechnology, Devi Ahilya University, Khandwa Rd., Indore – 452001, India ' Bioinformatics Sub Centre, School of Biotechnology, Devi Ahilya University, Khandwa Rd., Indore – 452001, India

Abstract: Leishmania donovani is a protozoan parasite which causes very lethal disease called as visceral leishmaniasis. It is the second killer parasitic disease after malaria. It is transmitted by female sandfly and reported to be spread in 88 countries causes 20,000-30,000 death each year. It is the most neglected tropical disease in terms of drug discovery and development and till now, there is no specific vaccine or drug. We analysed the metabolic pathway of this parasite for identifying potential drug target. The essential node (gene) which is non-homologous to human in the metabolic pathway were considered for network reconstruction. Reconstructed network analysis reveals five drug targets namely: threonine aldolase, Acetyl-CoA acyltransferase, pyruvate orthophosphate dikinase, ATP-binding cassette and P-glycoprotein. These targets are efficient and specific for treating Leishmania donovani parasite. Their pharmacophore is designed and docking studies reveals the action of pharmacophore on these drug targets.

Keywords: Leishmania donovani; leishmaniasis; sandfly; parasite; pathways; human; drug target; pharmacophore; docking; node; protein; gene.

DOI: 10.1504/IJCBDD.2020.111055

International Journal of Computational Biology and Drug Design, 2020 Vol.13 No.4, pp.378 - 389

Received: 16 Jul 2019
Accepted: 09 May 2020
Published online: 06 Nov 2020 *

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