Abstract

ADVANCE MOLECULAR DOCKING OF ANTI-EMETICS WITH RECEPTORS

K. Abhenaya*, K. Tamilarasan, J. Kaviyarasan, N. Sathiyadharani, V. Vinothini, P. Perumal

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Abstract

Introduction: Computer-Aided Drug Design (CADD) is a vital tool in pharmaceutical research, streamlining the discovery and development of novel therapeutics. Nausea and vomiting, common symptoms associated with chemotherapy, motion sickness, and gastrointestinal disorders, are traditionally managed with serotonin (5-HT3), dopamine (D2), and neurokinin (NK1) receptor antagonists. However, challenges related to efficacy, safety, and resistance necessitate the exploration of advanced drug design strategies. This study investigates the application of CADD in the design and optimization of next-generation antiemetic drugs through molecular docking, virtual screening, and pharmacophore modelling. By predicting ligand-receptor interactions and enhancing lead compound selection, CADD accelerates drug discovery while minimizing experimental costs. The integration of in silico methods with experimental validation can lead to safer and more potent anti-emetic therapies. This research aims to analyze and predict advanced molecular ligand docking interactions of anti-emetics with specific receptors using structure-based drug design approaches.

Keywords: CADD, Anti-Emetic Drugs, Molecular Docking, Virtual Screening, Pharmacophore Modelling, 5-HT3 receptor antagonists, NK1 receptor antagonists, in silico drug design, ligand-receptor interactions, drug discovery, nausea, vomiting, computational pharmacology