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Vol. 33 No. 5 (2021): Vol 33 Issue 5, 2021

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Molecular Docking Studies, Analgesic and Anti-inflammatory Screening of Some Novel Quinazolin-4-one Derivatives

https://doi.org/10.14233/ajchem.2021.23143
K.N. Rajini Kanth
Chalapathi Institute of Pharmaceutical Sciences, Chalapathi Nagar, Lam, Guntur-522034, India
Ch. Jaswanth Kumar
Chalapathi Institute of Pharmaceutical Sciences, Chalapathi Nagar, Lam, Guntur-522034, India
D. Eswar Tony
Chalapathi Institute of Pharmaceutical Sciences, Chalapathi Nagar, Lam, Guntur-522034, India
Sk. Munwar
Chalapathi Institute of Pharmaceutical Sciences, Chalapathi Nagar, Lam, Guntur-522034, India
Rama Rao Nadendla
Chalapathi Institute of Pharmaceutical Sciences, Chalapathi Nagar, Lam, Guntur-522034, India
Chandragiri Siva Sai
Amity Institute of Pharmacy, Amity University, Uttar Pradesh, Gonti Nagar, Lucknow-226028, India

Corresponding Author(s) : K.N. Rajini Kanth

knrkanth2009@gmail.com

Asian Journal of Chemistry, Vol. 33 No. 5 (2021): Vol 33 Issue 5, 2021

Abstract

Molecular docking studies was performed on 20 analogous novel quinazolin-4-one derivatives as cox-2 inhibitors using glide tool of maestro 11.4 application of Schrodinger software. Anti-inflammatory and analgesic activities were further evaluated for the compounds. Based on docking studies, the binding affinity of QZN-16 was found to be -10.32 kcal/mol. In order to understand the significance of R-substituents on the quinazoline-4-one nucleus, the findings of hydrogen bonding interactions between designated ligands with binding site region of 4cox were studied. The ligands which are having high docking score were subjected to pharmacological screening. The compound QZN-16 has shown 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-one derivatives may serve as lead molecules for further development.

Keywords

Structure based drug design Quinazolin-4-one derivatives Molecular docking Analgesic Anti-inflammatory Cox-2 inhibitor
Rajini Kanth, K., Jaswanth Kumar, C., Eswar Tony, D., Munwar, S., Rao Nadendla, R., & Siva Sai, C. (2021). Molecular Docking Studies, Analgesic and Anti-inflammatory Screening of Some Novel Quinazolin-4-one Derivatives. Asian Journal of Chemistry, 33(5), 1058–1062. https://doi.org/10.14233/ajchem.2021.23143
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