title: Synthesis, In Vivo Anti-Inflammatory Activity, and Molecular Docking Studies of New Isatin Derivatives.
abstract: A novel synthesis of 2-hydroxy-N'-(2-oxoindolin-3-ylidene) benzohydrazide derivatives was synthesized by the condensation of 2-hydroxybenzohydrazide with substituted isatins. The synthesized compounds were characterized by FT-IR, (1)H-NMR, and mass spectral data. Further, the compounds were screened for in vivo anti-inflammatory activity by carrageenan induced paw edema method. The tested compounds have shown mild-to-moderate anti-inflammatory activity. The compounds VIIc and VIId exhibited 65% and 63% of paw edema reduction, respectively. The molecular docking studies were also carried out into the active site of COX-1 and COX-2 enzymes (PDB ID: 3N8Y, 3LN1, resp.) using VLife MDS 4.3. The compounds VIIc, VIId, and VIIf exhibited good docking scores of -57.27, -62.02, and -58.18 onto the active site of COX-2 and least dock scores of -8.03, -9.17, and -8.94 on COX-1 enzymes and were comparable with standard COX-2 inhibitor celecoxib. A significant correlation was observed between the in silico and the in vivo studies. The anti-inflammatory and docking results highlight the fact that the synthesized compounds VIIc, VIId, and VIIf could be considered as possible hit as therapeutic agents.
authors.affiliation: Department of Pharmaceutical Chemistry, University College of Pharmaceutical Sciences, Kakatiya University, Telangana 506009, India.
authors.forename: Ravi
authors.initials: R
authors.lastname: Jarapula
authors.affiliation: Department of Pharmaceutical Chemistry, Chaitanya Institute of Pharmaceutical Sciences, Rampur, Warangal, Telangana 506147, India.
authors.forename: Kiran
authors.initials: K
authors.lastname: Gangarapu
authors.affiliation: Department of Pharmaceutical Chemistry, University College of Pharmaceutical Sciences, Kakatiya University, Telangana 506009, India.
authors.forename: Sarangapani
authors.initials: S
authors.lastname: Manda
authors.affiliation: Department of Pharmaceutical Chemistry, University College of Pharmaceutical Sciences, Kakatiya University, Telangana 506009, India.
authors.forename: Sriram
authors.initials: S
authors.lastname: Rekulapally