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Research Journal of Pharmacy and Technology
Year : 2018, Volume : 11, Issue : 8
First page : ( 3341) Last page : ( 3349)
Print ISSN : 0974-3618. Online ISSN : 0974-360X.
Article DOI : 10.5958/0974-360X.2018.00614.5

Exploring Structural Requirement for Design and Development of compounds with Antimalarial Activity via CoMFA, CoMSIA and HQSAR

Mr. Mandloi Nilesh1,*, Dr. Sharma Rajesh2, Dr. Sainy Jitendra2, Dr. Patil Swaraj2

1GRY Institute of Pharmacy, Borawan-451228, Dist.–Khargone (M.P.) India

2School of Pharmacy, Devi Ahilya Vishwavidyalaya, Takshashila Campus, Khandwa Road, Indore-452001, M.P., India

*Corresponding Author E-mail: nileshman21@gmail.com

Online published on 31 October, 2018.

Abstract

Malaria is lethal infectious diseases in the world caused by the protozoal species Plasmodium claiming more lives than any other parasitic infections. Novel therapies are needed against malaria because of emergence of multidrug resistant plasmodium falciparum to existing drugs. Molecular modeling studies were performed by using three different QSAR methods, Comparative Molecular Field Analysis (CoMFA), Comparative similarity indices analysis (CoMSIA) and Hologram QSAR (HQSAR), to determine the factors required for the activity of these compounds. The developed models on one hundred and twelve 7-substituted 4-aminoquinoline derivatives showed good statistical significance in internal cross validation (q2) and non-cross validation (r2) values of 0.509, 0.992 by the CoMFA model and 0.358 0.838 by the CoMSIA model respectively for antimalarial activity. Structural features were correlated in terms of their several properties as steric, electrostatic, hydrophobic, hydrogen bond donor and hydrogen bond acceptor interactions. Furthermore, the bioactive conformation was explored and explained by docking of compounds the active binding site of lactate dehydrogenase of Plasmodium falciparum.

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Keywords

CoMFA, CoMSIA, HQSAR, 7-substituted 4-aminoquinoline derivatives, antimalarial activity, Molecular Docking.

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