Structural, vibrational, quantum chemical and thermal investigation of a nutraceutical drug in new zwitterionic cocrystal form (nicotinic acid: catechol) with enhanced cytotoxic activity in cervical cancer HeLa cell line
Nicotinic acid is an aphrodisiac, co-crystalized with catechol [NICCAT] in Zwitterionic structure used as unorthodox drugs. The present study, investigates its molecular structure, using X-ray diffraction and q chemical optimization technique. An examination of single-crystal XRD reported that crystal packing was highly stabilized with N.H···O and O-H···O. Hydrogen bond synthons. Besides, a weak C-H···O affinity was also contributed to the powerful molecular construction in crystal packing. To geometrically optimize the molecular structure, we employed the Density Functional Theory (DFT), by adopting the B3LYP function and Hartree-Fock (HF) level, with 6-311++G (d, p) a basic set. Moreover, spectral analyses were detected within an excitation range of 4000-400 cm