Insight with Crystallization, Quantum Computation, Hirshfeld, ELF/LOL and Molecular Docking of Syringic Acid Nicotinamide Cocrystal as Potent Mycobacterium Tuberculosis Inhibitor

Abstract

Tuberculosis (TB) is a recurring and progressive illness with a high global death rate. MycobacteriumTB drug resistance is a serious impediment to allelopathy therapy. Contemplating combinatorial drug delivery (pharmaceutical cocrystal) as anti-TB medicines targeting Mycobacterium tuberculosis’s active site can be an alternative strategy. The syringic acid nicotinamide (SYNI) cocrystal was synthesized in this work through slow evaporation technique and was examined based on quantum chemical calculations, Hirshfeld analysis, electron localization analysis and molecular docking. The intended vibrational wavenumbers were allocated a PED value and related with experimental frequencies. The UV–Visible absorption spectra of the cocrystal in the liquid phase (ethanol) were revealed as [Formula: see text]* electronic transitions. The HOMO–LUMO values, band gap, molecular electrostatic potential and Mulliken atomic charge distribution of the molecule were evaluated to estimate its stability and molecular reactivity. The molecule’s second-order perturbation energy [Formula: see text] standards were determined by means of natural bond orbital analysis, and potential reactive site was assessed using local reactivity descriptors. Hirshfeld analysis revealed that H…H (44.9%), O…H/H…O (39.3%), C…H/H…C (6.1%), N…H/H…N (5.3%) and C…C (2.4%) have the major percentage contributions from the most significant interactions. The topological features of the SYNI cocrystal were assessed through electron localization function based on color gradient. The binding ability of SYNI cocrystal with the Mycobacterium tuberculosis associated proteins was evaluated through docking and their binding scores fall between the range of −9.1 kcal/mol and −10.8 kcal/mol, which confirms the better binding ability and makes SYNI cocrystal a potent medication against TB.