Title
Molecular docking analysis of an isoflavone derivative with the phosphatase 1 protein from Leishmania donovani
Authors
Rahila Qureshi, Malini Devi Alaparthi, Prathyusha Sai Eligati, Syed Rizwan Hasan Razvi, Komal Paresh Walvekar, Mohammad Afraa & Someswar Rao Sagurthi*
Affiliation
Drug Design & Molecular Medicine Laboratory, Department of Genetics & Biotechnology, Osmania University, Hyderabad, Telangana500007, India
*Coressponding author; Someswar Rao Sagurthi – E-mail: drsomeswar@osmania.ac.in
Article Type
Research Article
Date
Received September 21, 2020; Revised October 24, 2020; Accepted October 24, 2020; Published November 30, 2021
Abstract
Leishmaniasis is one of the most neglected diseases with high morbidity and mortality rate. Severe side effects with existing drug and lack of proper vaccine encouraged us to design alternative models to combat the disease. We showed that PP1 of Leishmania donovani mediates immunomodulation in host macrophages needed for parasite survival. Therefore, it is of interest to report the molecular docking analysis of 512 isoflavone derivatives with the phosphatase 1 protein from Leishmania donovani to highlight compound 362 (5-hydroxy-5-{9-[2-methoxy-2-(2-methylfuran-3-yl) ethyl]-1H,3H,4H,10bH-pyrano[4,3-c]chromen-3-yl}pentanoic acid) having good binding features and acceptable ADMET properties for further consideration.
Keywords
Leishmania donovani; Resistance; Protein phosphatase 1; Isoflavonoids; Docking.
Citation
Qureshi et al. Bioinformation 16(11): 942-948 (2020)
Edited by
P Kangueane
ISSN
0973-2063
Publisher
License
This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.
