Molecular Mechanics and Quantum Mechanics in Drug Design and Energy Minimization

Résumé fourni par la source

Molecular docking is an in silico technique that predicts how a ligand (such a drug molecule) will bind with target receptor (protein) and predicts the mechanism of interaction and the binding affinity. By mimicking the way various substances attach to target receptors, this technique helps in the logical development of new medications. To find substances with possible anticancer characteristics, for example, a study used molecular docking and molecular dynamics simulations to screen phytochemicals against receptors such as EGFR, HER2, estrogen, and NF-κBNF-κB . The repurposing of FDA-approved medications has also been investigated through molecular docking studies to find possible cures for illnesses such as COVID-19. By studying the capacity of current drugs to bind to specific SARS-CoV-2 targets, researchers have learnt more about their efficacy and mechanism of action. Moreover, interactions between phytochemicals and receptors linked to cardiovascular disorders have been studied using molecular docking. A study that looked at the binding affinities of several Ziziphus jujuba chemicals to receptors involved in cardioprotective activity demonstrated the potential of these natural products in medication development. These uses highlight how important molecular docking is for comprehending drug–receptor interactions and aiding in the creation of potent and precise therapeutic medicines.

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