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अमूर्त

Peptidomimetics Based Inhibitor Design for HIV 1 gp120 Attachment Protein

Umashankar Vetrivel, Priya Sankar, Naveen kumar Nagarajan and Gurunathan Subramanian

Peptidomimetics is a novel drug designing strategy in which an Insilico inhibitor is designed by mimicking the framework of a short peptide. Novel drug design str ate- gies shall only pave way for developing unique and safer anti-HIV drugs. In the present study, we propose a Peptidomimetics based gp120 attachment inhibitor. I n human biological system, HIV-1 interacts with CD4 r e- ceptor of the host via its surface glycoprotein gp1 20 es- tablishing initial attachment. This protein–protein inter- action interface forms the base to derive an inhibi tor mim- icking backbone of the receptor. The mimicked inhib itor derived in this study is based on the insilico interactions of soluble CD4 (SCD4) (precursor of CD4) with gp120 . The molecular interactions of SCD4 with gp120 were iden- tified by MEDock software. Furthermore, the interac ting interface was analyzed manually for topology, and t he backbone of the ligand molecule was sketched based on it with chemsketch. Moreover, the sketched ligand was op- timized and was docked with gp120 using Argus lab. Dock- ing results show six hydrogen bonds formation betwe en the ligand and binding interface of gp120. The liga nd was also found to be fit with good druggable character, as per Lipinski’s rule of five. Hence, this work addresses the drug likeness of the peptidomimetic ligand proposed.