Quantum chemical, spectroscopic, molecular docking, molecular dynamics analyses and ADMET properties: Nifedipine

Nifedipine is known as a calcium channel blocker and is used in hypertension, antianginal medication, and Raynaud syndrome. Nifedipine, which blocks voltage-dependent L-type calcium channels in the smooth muscle cells of the vessels and reduces intracellular calcium concentration, provides muscle relaxation and vasodilation. Nifedipine is used to reduce spasms in the hands and feet in Raynaud syndrome, improving blood circulation and reducing symptoms. In this study, molecular structure analyses of the nifedipine molecule began with an optimization study using the DFT/B3LYP method and continued with frequency, HOMO-LUMO, MEP, and hyperpolarizability analyses. Potential energy distribution is also presented with experimental FTIR-ATR and FT-Raman spectra. Molecular docking and molecular dynamics (MD) studies aimed to elucidate the mechanism by which nifedipine blocks voltage-dependent L-type calcium channels. Nifedipine binding stability was analyzed for 100 ns simulation time in Nifedipine-Protein Complex (Holo), protein (Apo), and Holo (POPC) system with lipid membrane media using molecular dynamics (MD) analysis. Finally, the ADMET profile of nifedipine was determined, and information on its pharmacokinetic properties was presented. This study, which includes molecular-level analyses, is a reference scientific study for drug candidates that are expected to be developed for the treatment of various diseases, such as hypertension and Raynaud syndrome.