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In this study, an integrated approach involving homology modeling, molecular dynamics and molecular docking studies on VRV\u2010PL\u2010V (<jats:italic>Vipera russellii<\/jats:italic> venom phospholipase A<jats:sub>2<\/jats:sub> fraction\u2014V) belonging to Group II\u2010B secretory PLA<jats:sub>2<\/jats:sub> from <jats:italic>Daboia russelli pulchella<\/jats:italic> is carried out in order to study the structure\u2010based inhibitor design. The accuracy of the model was validated using multiple computational approaches. The molecular docking study of this protein was undertaken using different classes of experimentally proven, structurally diverse synthetic inhibitors of secretory PLA<jats:sub>2<\/jats:sub> whose selection is based on IC<jats:sub>50<\/jats:sub> value that ranges from 25\u2009\u03bcM to 100\u2009\u03bcM. Estimation of protein\u2013ligand contacts by docking analysis sheds light on the importance of His 47 and Asp 48 within the VRV\u2010PL\u2010V binding pocket as key residue for hydrogen bond interaction with ligands. Our virtual analysis revealed that compounds with different scaffold binds to the same active site region. ADME analysis was also further performed to filter and identify the best potential specific inhibitor against VRV\u2010PL\u2010V. Additionally, the e\u2010pharmacophore was generated for the best potential specific inhibitor against VRV\u2010PL\u2010V and reported here. The present study should therefore play a guiding role in the experimental design of VRV\u2010PL\u2010V inhibitors that may provide better therapeutic molecular models for PLA<jats:sub>2<\/jats:sub> recognition and anti\u2010ophidian activity. 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