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Pharmacokinetic and molecular docking studies to design antimalarial compounds targeting Actin I
OBJECTIVE: Malaria is an ancient disease that still causes more than 200 million of cases 7 with high mortality globally. Identification of new drug targets and development of novel antimalarial drugs with unique mode of action encounter the drug resistance and reduce the mortality by Plasmodium par...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Qassim Uninversity
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8589829/ https://www.ncbi.nlm.nih.gov/pubmed/34916893 |
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author | Guleria, Vandana Pal, Tarun Sharma, Bhanu Chauhan, Shweta Jaiswal, Varun |
author_facet | Guleria, Vandana Pal, Tarun Sharma, Bhanu Chauhan, Shweta Jaiswal, Varun |
author_sort | Guleria, Vandana |
collection | PubMed |
description | OBJECTIVE: Malaria is an ancient disease that still causes more than 200 million of cases 7 with high mortality globally. Identification of new drug targets and development of novel antimalarial drugs with unique mode of action encounter the drug resistance and reduce the mortality by Plasmodium parasites. Actin protein is one of the key proteins in Plasmodium falciparum playing multifarious important roles including transport, cell motility, cell division, and shape determination. This study investigated Actin I as a drug target, in silico screening of diverse molecules through molecular docking was considered. Further, pharmacokinetic parameters of the selected molecules from the docking and interaction studies were planned to propose the lead molecules.b METHODS: Molecules were selected according to score and protein ligand interaction and selected molecules were subjected for pharmacokinetic studies to investigate important drug parameters. RESULTS: The docked molecules were ranked according to the binding score and good interaction pattern was observed with Actin I within top 20 scoring molecules. The selected molecules also had optimum pharmacokinetic parameters. CONCLUSION: The current study provides a set of hit molecules which can be further explored through in vitro and in vivo experiments for the development of potential drugs against malaria, there by encountering drug resistance and establishing Actin I as an important drug target. |
format | Online Article Text |
id | pubmed-8589829 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | Qassim Uninversity |
record_format | MEDLINE/PubMed |
spelling | pubmed-85898292021-12-14 Pharmacokinetic and molecular docking studies to design antimalarial compounds targeting Actin I Guleria, Vandana Pal, Tarun Sharma, Bhanu Chauhan, Shweta Jaiswal, Varun Int J Health Sci (Qassim) Original Article OBJECTIVE: Malaria is an ancient disease that still causes more than 200 million of cases 7 with high mortality globally. Identification of new drug targets and development of novel antimalarial drugs with unique mode of action encounter the drug resistance and reduce the mortality by Plasmodium parasites. Actin protein is one of the key proteins in Plasmodium falciparum playing multifarious important roles including transport, cell motility, cell division, and shape determination. This study investigated Actin I as a drug target, in silico screening of diverse molecules through molecular docking was considered. Further, pharmacokinetic parameters of the selected molecules from the docking and interaction studies were planned to propose the lead molecules.b METHODS: Molecules were selected according to score and protein ligand interaction and selected molecules were subjected for pharmacokinetic studies to investigate important drug parameters. RESULTS: The docked molecules were ranked according to the binding score and good interaction pattern was observed with Actin I within top 20 scoring molecules. The selected molecules also had optimum pharmacokinetic parameters. CONCLUSION: The current study provides a set of hit molecules which can be further explored through in vitro and in vivo experiments for the development of potential drugs against malaria, there by encountering drug resistance and establishing Actin I as an important drug target. Qassim Uninversity 2021 /pmc/articles/PMC8589829/ /pubmed/34916893 Text en Copyright: © International Journal of Health Sciences https://creativecommons.org/licenses/by-nc-sa/3.0/This is an open-access article distributed under the terms of the Creative Commons Attribution-Noncommercial-Share Alike 3.0 Unported, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
spellingShingle | Original Article Guleria, Vandana Pal, Tarun Sharma, Bhanu Chauhan, Shweta Jaiswal, Varun Pharmacokinetic and molecular docking studies to design antimalarial compounds targeting Actin I |
title | Pharmacokinetic and molecular docking studies to design antimalarial compounds targeting Actin I |
title_full | Pharmacokinetic and molecular docking studies to design antimalarial compounds targeting Actin I |
title_fullStr | Pharmacokinetic and molecular docking studies to design antimalarial compounds targeting Actin I |
title_full_unstemmed | Pharmacokinetic and molecular docking studies to design antimalarial compounds targeting Actin I |
title_short | Pharmacokinetic and molecular docking studies to design antimalarial compounds targeting Actin I |
title_sort | pharmacokinetic and molecular docking studies to design antimalarial compounds targeting actin i |
topic | Original Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8589829/ https://www.ncbi.nlm.nih.gov/pubmed/34916893 |
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