Computational Evaluation on Molecular Structure, Charge, NMR, Electronic (HOMO-LUMO) Properties, and Spectroscopic Profiling of Pioglitazone with Molecular Docking Studies

The conformational study (PES-Potential Energy Scan) has been performed and a minimum energy conformer structure chosen for DFT (Density Functional Theory) exploration on Pioglitazone. Extensive quantum chemical calculations have carried out to investigate the Fourier Transform Infrared (FTIR), Raman (FT-RAMAN) investigation implemented by emerging based B3LYP level with 6-311 ++ G (d, p) basis set, which also helps provide useful information about of title compound. theoretical vibrational wavenumbers are compared experimental values. Natural bond orbital analysis explain charge transfer (or) delocalization due intra molecular interactions. NMR through same method along GIAO assigning 1H 13C shifts. UV–Visible done taking DMSO as solvent obtain maximum absorption wavelength. Mulliken atomic charges population know electronegative electropositive atoms in molecule. Thus, this present reports structural, electrical, chemical, biological activities docking studies revealed that molecule can bind protein 1H5U potential antidiabetic drug. HIGHLIGHTS stable geometrical parameters were studied Theoretical data acquired using B3LYP/6–311++G (d,p) set was FT-IR, FT-Raman, UV, results tiny gap according HOMO-LUMO Molecular suggested may be utilized treat diabetics GRAPHICAL ABSTRACT