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

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Nilesh Mandloi , Rajesh Sharma , Jitendra Sainy , Swaraj Patil ·

YOU? · · 2018 · Open Access · · DOI: https://doi.org/10.5958/0974-360x.2018.00614.5

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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Type: article
Language: en
Landing Page: https://doi.org/10.5958/0974-360x.2018.00614.5
OA Status: hybrid
Cited By: 8
Related Works: 10
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DOI: https://doi.org/10.5958/0974-360x.2018.00614.5

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

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Language: en

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Publication year: 2018

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Publication date: 2018-01-01

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Authors: Nilesh Mandloi, Rajesh Sharma, Jitendra Sainy, Swaraj Patil

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Landing page: https://doi.org/10.5958/0974-360x.2018.00614.5

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OA status: hybrid

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OA URL: https://doi.org/10.5958/0974-360x.2018.00614.5

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Concepts: Traditional medicine, Mathematics, Medicine

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Cited by: 8

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