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Assessing the Antimalarial Potentials of Phytochemicals: Virtual Screening, Molecular Dynamics and In-Vitro Investigations

[ Vol. 16 , Issue. 3 ]

Author(s):

Saumya K. Patel, Mohd Athar, Prakash C. Jha*, Vijay M. Khedkar, Yogesh Jasrai, Himanshu A. Pandya, Linz-buoy George, Hyacinth Highland and Supriya Sharma   Pages 291 - 300 ( 10 )

Abstract:


Background: Combined in-silico and in-vitro approaches were adopted to investigate the antiplasmodial activity of Catharanthus roseus and Tylophora indica plant extracts as well as their isolated components (vinblastine, vincristine and tylophorine).

Methods: We employed molecular docking to prioritize phytochemicals from a library of 26 compounds against Plasmodium falciparum multidrug-resistance protein 1 (PfMDR1). Furthermore, Molecular Dynamics (MD) simulations were performed for a duration of 10 ns to estimate the dynamical structural integrity of ligand-receptor complexes.

Results: The retrieved bioactive compounds viz. tylophorine, vinblastin and vincristine were found to exhibit significant interacting behaviour; as validated by in-vitro studies on chloroquine sensitive (3D7) as well as chloroquine resistant (RKL9) strain. Moreover, they also displayed stable trajectory (RMSD, RMSF) and molecular properties with consistent interaction profile in molecular dynamics simulations.

Conclusion: We anticipate that the retrieved phytochemicals can serve as the potential hits and presented findings would be helpful for the designing of malarial therapeutics.

Keywords:

Malaria, PfMDR1, docking, schizont maturation assay, Plasmodium, molecular dynamics.

Affiliation:

Department of Bioinformatics, Gujarat University, Ahmedabad-380009, Gujarat, CCG@CUG, School of Chemical Sciences, Central University of Gujarat, Sector-30, Gandhinagar- 382030, Gujarat, CCG@CUG, Centre for Applied Chemistry, Central University of Gujarat, Sector-30, Gandhinagar- 382030, Gujarat, Department of Pharmaceutical Chemistry, Shri Vile Parle Kelavani Mandal's Institute of Pharmacy, Mumbai-Agra National Hwy, Dhule, Maharashtra 424001, Department of Bioinformatics, Gujarat University, Ahmedabad-380009, Gujarat, Department of Bioinformatics, Gujarat University, Ahmedabad-380009, Gujarat, Department of Zoology, Biomedical Technology and Human Genetics, University School of Sciences, Gujarat University, Ahmedabad-380009, Gujarat, Department of Zoology, Biomedical Technology and Human Genetics, University School of Sciences, Gujarat University, Ahmedabad-380009, Gujarat, National Institute of Malaria Research (ICMR), Sector 8, Dwarka, Delhi, 110077

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