In Silico Design: Those Accentuate Assembly of HIV-1 Capsid

Tamalapakula V, Balabadra Sk, Munnaluri Rk and Manga V
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Manga V: Department of Chemistry, Osmania University, India

Novel Approaches in Drug Designing & Development, 2017, vol. 2, issue 5, 102-111

Abstract: Considering the significance of RNA genome in the HIV infection, its release can be forbidden by inhibiting encapsulated Capsid (CA) ‘‘core’’. In this context, design of new molecules that interact with HIV-1 CA assembly was made by conducting 3D-QSAR and Pharmacophore studies on a stockpile of fifty eight molecules. The supramolecular interactions of these inhibitors with the receptors active site amino acids Glu 35, Gly 60, His62, Gln 63, Ala 65, and Val 136 has been characterized using docking studies. The combined five point Pharmacophore hypothesis AHHRR, and 3D-QSAR CoMFA (Comparative molecular field analysis) and CoMSIA (Comparative molecular similarity indices analysis) has shown good statistical partial least square factors. The association of generated 3D-QSAR and PHASE pharmacophore hypothesis has provided structural insights to explore new molecules with enhanced CA assembly activity.

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Date: 2017
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Persistent link: https://EconPapers.repec.org/RePEc:adp:jnapdd:v:2:y:2017:i:5:p:102-111

DOI: 10.19080/NAPDD.2017.02.555600

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