Synthesis, Docking, ADME-Tox Study of 2-(2-(2-Chlorophenyl)quinoline-4-carbonyl)-N-substituted hydrazinecarbothioamide Derivatives and Their Biological Evaluation was written by Patel, Dhaval B.;Vekariya, Rajesh H.;Patel, Kinjal D.;Vasava, Mahesh S.;Rajani, Dhanji P.;Rajani, Smita D.;Patel, Hitesh D.. And the article was included in Journal of Heterocyclic Chemistry in 2018.Reference of 2253-73-8 The following contents are mentioned in the article:
A series of 2-(2-(2-chlorophenyl)quinoline-4-carbonyl)-N-substituted hydrazinecarbothioamide derivatives were synthesized by facile and efficient conventional method. The structures of the compounds were elucidated with the aid of an elemental anal., IR, ESI-MS, 1H-NMR, and 13C-NMR spectral data. The synthesized compounds were evaluated for their in vitro antibacterial, antifungal, antimalarial, and antituberculosis activity against standard drugs. The bacterial studies were determined against gram-pos. and neg. bacteria. These compounds were found to a broad spectrum of activity against the screened bacteria, but poor activity was observed against Pseudomonas aeruginosa and Escherichia coli. Compounds I (R = cyclohexyl, 4-ClPh, i-Pr, 2-OMePh, and benzoyl) showed the potent activity against Staphylococcus aureus. Compounds I (R = cyclohexyl, 4-NO2Ph, 2,4-Cl2Ph, 2-OMePh, and 3-ClPh) show the potent activity against antimalarial as compared with the standard drugs Chloroquine, Quinine and compounds I (R = 4-OMePh, benzoyl, and 4-FPh) shows mild activity against H37Rv strain. Mol. docking revealed that synthesized derivatives and target proteins were actively involved in a binding pattern and had a significant corelation with biol. activity. We have also performed a mol. dynamics and ADME-Tox parameters for the synthesized compounds This study involved multiple reactions and reactants, such as Isopropylisothiocyanate (cas: 2253-73-8Reference of 2253-73-8).
Isopropylisothiocyanate (cas: 2253-73-8) belongs to esters. Esters typically have a pleasant smell; those of low molecular weight are commonly used as fragrances and are found in essential oils and pheromones. Many esters have the potential for conformational isomerism, but they tend to adopt an s-cis (or Z) conformation rather than the s-trans (or E) alternative, due to a combination of hyperconjugation and dipole minimization effects. The preference for the Z conformation is influenced by the nature of the substituents and solvent, if present. Lactones with small rings are restricted to the s-trans (i.e. E) conformation due to their cyclic structure.Reference of 2253-73-8
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics