Abstract

MOLECULAR DOCKING, SYNTHESIS, SPECTROSCOPIC CHARACTERIZATION AND PHARMACOLOGICAL EVALUATION OF NOVEL COMPOUNDS

Richa Kothari* and Vibhu Jha

ABSTRACT

A novel compounds of macrocyclic ring containing thio-semicarbazone moiety as a part of ring, which are prepared from substituted carbohydrazones and thiosemicarbazide moieties in 1:1 molar ratio. Moleucular docking of Compound 1 on subunits of three microorganism i.e P. aureus, P. aeruginosa and K. pneumonia was done by Autodock vina (PyRx 0.8) to know various fits and binding energies. All these compounds were fully characterized by various physico- chemical techniques like m.p., TLC, FT – IR, 1H-NMR, 13C-NMR, LC-MS and electronic spectra. Compounds act in a tridentate mode binding through azomethine nitrogen and sulfur atom. All synthesized compounds were screened for their in-vitro anti-bacterial activity using disc diffusion method against two strains each of gram positive and gram negative bacteria. Ciprofloxacin drug was used as positive control in the test. All the compounds showed significant antibacterial activity in the range of 2-10 mg/ml. In-vitro antioxidant activity of the three compounds was screened using the DPPH scavenging assay. All the compounds exhibited potent antioxidant activity in the range 60-80%. The compounds would be evaluated further for their possible DNA binding, cleavage, antifungal and anti-diabetic activities.

Keywords: Molecular docking, thiosemicarbazide, substituted carbohydrazone, antimicrobial activity, antioxidant activity, spectroscopic analysis etc.