Details

Autor(en) / Beteiligte

• Desai, Shailaja P.
• Mohite, S.K.
• Alobid, Saad
• Saralaya, M.G.
• Patil, Ashwini S
• Das, Kuntal
• Almadani, Moneer E.
• Arif Hussain, Syed
• Hussain Alamer, Bader
• Abdulrahman Jibreel, Ebtesam
• Ibrahim Almoteer, Ali
• Mohammed Basheeruddin Asdaq, Syed

Titel

3D QSAR study on substituted 1, 2, 4 triazole derivatives as anticancer agents by kNN MFA approach

Ist Teil von

• Saudi pharmaceutical journal, 2023-12, Vol.31 (12), p.101836-101836, Article 101836

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2023

Quelle

EZB Electronic Journals Library

Beschreibungen/Notizen

• Researchers have recently focused on the biological and synthetic effects of 1, 2, and 4-triazole fused heterocyclic molecules because they have tremendous medicinalvalue. The objective of the present study was to carry out the 3D QSAR evaluation on the substituted 1,2, and 4 triazole derivatives for anticancer potential using k-Nearest Neighbor-Molecular Field Analysis (kNN-MFA) method. Using the molecular design suite, a three-dimensional quantitative structure–activity relationship (3D-QSAR) analysis was undertaken on a series of 4-amino-5-(pyridin3yl)-4H-1, 2, and 4-triazole-3-thiol anticancer drugs (Vlife MDS). This study used a genetic algorithm and a manual selection approach on 20 substituted 1, 2, and 4-triazole derivatives. Based on the genetic algorithm (GA), the 3D-QSAR model was generated. Statistical significance and predictive capacity were evaluated using internal and external validation. The most significant model has a correlation coefficient of 0.9334 (squared correlation coefficient r2 = 0.8713), showing that biological activity and descriptors have a strong relationship. The model exhibited internal predictivity of 74.45 percent (q2 = 0.2129), external predictivity of 81.09 percent (pred r2 = 0.8417), and the smallest error term for the predictive correlation coefficient (pred r2se = 0.1255). The model revealed steric (S 1047––0.0780––0.0451S 927) and electrostatic (E 1002) data points that contribute remarkably to anticancer activity. A molecular field study demonstrates a link between the structural features of substituted triazole derivatives and their activities. The good-to-moderate anticancer potential of compounds confirms the significant pharmacological role of 1,2,4-triazole derivatives. These results could lead to the identification of potential chemical compounds with optimal anticancer activity and minimal side effects.