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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 −1  using FT.IR and FT-Raman spectroscopy. A comprehensive analysis was executed by comparing optimized molecular geometries and computed excitation spectra with their respective experimental model counterparts. NICCAT thermodynamic functions were detected in the range of 100–1000 K. The thermal strong stability of developed crystals was evaluated by TGA/DTA measured. Powerful biological actions on humans cervical cancer cell line was observed and proved to be effective. The  in vitro  and  in silico  anticancer studies show that NICCAT has better activity against human cervical cancer cell line (HeLa) and in bioinformatics analysis.

journal of biomolecular structure and dynamics

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