Molecular Docking and Computational Screening and of Potential Spermicidal Synthetic Drugs for Effective Barrier Mode of Contraception
Description
Molecular Docking and Computational Screening of Potential Spermicidal Synthetic Drugs for Effective Barrier Mode of Contraception Abstract The current research concerns the computational identification and assessment of lead synthetic drug candidates of notable spermicidal activity for use in barrier contraceptive approaches. A set of synthetic compounds was screened against chosen sperm-specific protein targets involved in motility, capacitation, and fertilization, such as acrosin, SPACA6, HSPA2, and acrosomal enzymes. Structure-based virtual screening was carried out using molecular docking to estimate binding affinities and interaction profiles. Top-ranked compounds were also investigated further by molecular dynamics simulations to determine protein–ligand complex stability under physiological conditions, preceded by binding free energy. The stability of key interaction residues and the conformational changes were tested to determine how the inhibition process was affected. The findings revealed potential lead molecules with high binding affinity and good dynamic stability, consistent with their suitability for development as non-hormonal spermicides in barrier-based contraceptive methods. This computational strategy offers a cost-effective and time-saving approach for the primary phase of contraceptive drug discovery.
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Institutions
- M S Ramaiah University of Applied SciencesKarnataka, Bengaluru