Comprehensive analysis of 2,5-dimethyl-1-(naphthalen-1-yl)-1H-pyrrole: H-pyrrole: X-ray crystal structure, spectral, computational, molecular properties, docking studies, molecular dynamics, and MMPBSA

This study examines the features of 2,5-dimethyl-1-(naphthalen-1-yl)-1H-pyrrole (DN1HP) in terms of its structure, vibrations, electronic transition properties, biological activity, and thermodynamic characteristics. X-ray single crystal structure solved and analysed. With the use of spectroscopic methods like FT-IR and UV-vis, the compound has been described. These experimental findings were contrasted with information derived from DFT (B3LYP) computations with the basis set 6-311++G(d,p). Vibrational allocations and Potential energy distribution(PED) were computed after optimizing the DN1PH compound's shape. The outcome of every experiment matched the values predicted by theory. To further investigate the reactivity, stability and biological activity of the titular molecule, calculations were made for the electrophilicity index (3.053), energy gap (3.789 eV), E-H (-5.2962 eV), and E-L (-1.5069 eV). To determine the compound's electrophilic and nucleophilic locations, a Molecular electrostatic potential (MEP) diagram was established. Molecular docking experiments have demonstrated the potential of the molecule in question as an anti-HIV medication. The binding energies of the drug to the proteins 3MLU, 3QEG, 5DHZ, and 3MLY are -5.86, -5.04, -5.01 and -4.97 kcal/mol, respectively. To further investigate the relationship and reliability of the protein (3MLU) with DN1HP, molecular dynamics (MD) simulators were utilized