Abstract

STRUCTURE-BASED VIRTUAL SCREENING, DESIGN, SYNTHESIS, AND BIOLOGICAL EVALUATION OF INDOLEDERIVATIVES AS RESPIRATORY SYNCYTIAL VIRUSFUSION (RSV-F) INHIBITORS

Polamoni Manisha*, Nagaram Pranaya, Dr. M.vijaya bhargavi and Dr. M. Sumakanth

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Abstract

Indole constitutes extensively explored heterocyclic ring systems with a wide range of activities like anticancer, anticoagulant, antiinflammatory, antibacterial, antifungal, antiviral, antitubercular, antidiabetic, and analgesic activities. In the present work, the indoles were subjected to structure-based virtual screening against RSV fusion glycoprotein (PDB ID: 5KWW). Top lead molecules were identified as HITS and subjected to molecular docking studies. By understanding their important pharmacophoric features and incorporating them in a single molecule, a series of novel compounds such as 1,3,4-oxadiazole substituted indoles were designed and their molecular properties and toxicity prediction studies were carried out to know the safety and efficacy of the title compounds by using Molinspiration, OSIRIS Property Explorer. Molecular docking studies were carried out for the title compounds on the PDB ID: 5KWW using AutoDock Vina 1.5.6 software. The synthesized compounds were characterized by physical and spectral analysis. The synthesized molecules are to be evaluated for their RSV fusion inhibitory activity.

Keywords: Indoles, Structure-based virtual screening, Molinspiration, OSIRIS Property Explorer, Molecular Docking, RSV (Respiratory Syncytial Virus).