Abstract

DEVELOPMENT AND ASSESSMENT OF MTOR INHIBITORS FOR CANCER TREATMENT: DESIGN, SYNTHESIS, CHARACTERIZATION, AND PHARMACOLOGICAL EVALUATION

Krishna Halkare*, Parvathi C. V. and Ramesh Hedgapure

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Abstract

Navigating the intricate world of protein modeling and drug discovery is a journey rife with complex paths and innovative strategies. Homology modeling emerges as a crucial lifeline, enabling the prediction of protein structures when traditional techniques fall short, especially for large proteins beyond the scope of NMR or X-ray diffraction. This process involves seven systematic steps, culminating in model validation. The drug discovery process is an intricate symphony of synthetic chemistry, molecular modeling, computational biology, structural genomics, and pharmacology. It encompasses candidate molecule identification, synthesis, characterization, efficacy and toxicity screening, and a choice between physiology-based and target-based discovery paradigms. High- throughput screening plays a pivotal role in identifying potential drug candidates, while computational methods, such as computer-aided drug design and structure-based drug design, enrich the toolkit. In this journey, the power of computational methods shines through, offering cost efficiency, the exploration of uncharted chemical space, and the potential to reshape medicine. Molecular docking, pharmacophore mapping, and lead optimization represent key milestones in the pursuit of tailored therapies and medical wonders. Heterocycles, particularly quinoline, play a significant role in this exploration, with diverse applications and a rich historical legacy. The intricate dance of science advances, offering hope for solutions to complex medical challenges.

Keywords: Pharmacophore, Molecular dynamics, Homology modeling, Molecular docking.