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.Formula: C4H7NS 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: 2253-73-8Formula: C4H7NS).
Isopropylisothiocyanate (cas: 2253-73-8) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Esters contain a carbonyl center, which gives rise to 120掳 C鈥揅鈥揙 and O鈥揅鈥揙 angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C鈥揙鈥揅 bonds has a low barrier. Their flexibility and low polarity is manifested in their physical properties; they tend to be less rigid (lower melting point) and more volatile (lower boiling point) than the corresponding amides. Formula: C4H7NS
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics