Open AccessMolecular Docking Studies, Analgesic and Anti-inflammatory Screening of Some Novel Quinazolin-4-one Derivatives
Author(s) -
K.N. Rajini Kanth,
C.J.Sampath Kumar,
D. Eswar Tony,
Sk. Munwar,
Rama Rao Nadendla,
Chandragiri Siva Sai
Publication year - 2021
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2021.23143
Subject(s) - chemistry , quinazoline , docking (animal) , analgesic , hydrogen bond , anti inflammatory , molecule , drug , stereochemistry , combinatorial chemistry , pharmacology , organic chemistry , medicine , nursing
Molecular docking studies was performed on 20 analogous novel quinazolin-4-one derivatives ascox-2 inhibitors using glide tool of maestro 11.4 application of Schrodinger software. Anti-inflammatoryand analgesic activities were further evaluated for the compounds. Based on docking studies, thebinding affinity of QZN-16 was found to be -10.32 kcal/mol. In order to understand the significanceof R-substituents on the quinazoline-4-one nucleus, the findings of hydrogen bonding interactionsbetween designated ligands with binding site region of 4cox were studied. The ligands which arehaving high docking score were subjected to pharmacological screening. The compound QZN-16 hasshown analgesic and anti-inflammatory activity at a dose level of 50 and 100 mg/kg body weight,respectively when compared with standard drug indomethacin. The newly designed quinazoline-4-onederivatives may serve as lead molecules for further development.