Synthesis of novel quinoline-thiosemicarbazide hybrids and evaluation of their biological activities, molecular docking, molecular dynamics, pharmacophore model studies, and ADME-Tox properties was written by Patel, Dhaval B.;Darji, Drashti G.;Patel, Krupa R.;Rajani, Dhanji P.;Rajani, Smita D.;Patel, Hitesh D.. And the article was included in Journal of Heterocyclic Chemistry in 2020.Reference of 2253-73-8 The following contents are mentioned in the article:
In the present study, a novel series of N-((substituted)carbamothioyl)-2,4-dimethylquinoline-3-carboxamide I (R = H, i-Pr, 3,4-dichlorophenyl, cyclohexyl, etc.) was synthesized by microwave-assisted method. Further, the novel synthesized compounds were evaluated for their in-vitro biol. activities against antibacterial, antifungal, antimalarial, and antituberculosis activities as well as for in-silico study. The antimalarial results demonstrated that compounds I (R = 4-methylphenyl, phenyl) (0.02渭g/mL) have notable potency against Plasmodium falciparum compared with chloroquine (0.02渭g/mL); compounds I (R = 3-methoxyphenyl) (0.10渭g/mL), I (R = 3,4-dichlorophenyl, H) (0.19渭g/mL), I (R = 4-chlorophenyl, Et) (0.15渭g/mL), I (R = 4-nitrophenyl, t-Bu) (0.25渭g/mL) also exhibited good activity against P. falciparum compared with quinine (0.26渭g/mL) as standard drug. Docking was performed on PFDHFR-TS, given the effect of compounds against the P. falciparum strain was excellent in comparison with standard drug. Mol. docking suggested that compounds I (R = 4-chlorophenyl, 4-iodophenyl, 4-methylphenyl, 3,4-dichlorophenyl, 3-methoxyphenyl) closely bind with the active site of protein 3JSU and 4DP3, resp., and compared with biol. activity. Also, mol. dynamics simulation have been carried out on the best dock compound I (R = 3,4-dichlorophenyl) complex with PDB: 3JSU to check the stability of docked complex and their mol. interaction. The calculated ADME-Tox descriptors for the synthesized compounds validated good pharmacokinetics properties, suggesting that these compounds could be used as hit for the development of the new active agents. 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 are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits. 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