THEORETICAL MODELLING FOR INVESTIGATING SOME ACTIVE COMPOUNDS AS POTENT INHIBITORS AGAINST LUNG CANCER: A MULTI-LINEAR REGRESSION APPROACH

• Autor(a) principal: Adeniji, Shola Elijah
• Data de Publicação: 2019
• Outros Autores: Ovaku, Momohjimoh Idris, Saidu, Tukur, Ugochukwu, Ahanonu Saviour, Shallangwa, Gideon, Uzairu, Adamu
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Revista de Engenharia Química e Química
• Texto Completo: https://periodicos.ufv.br/jcec/article/view/2509
• topic: Ciprofloxacin; Descriptor; Genetic Function Approximation; Lung Cancer; QSAR.

A Quantitative Structure Activity Relationship (QSAR) study has been attempted on ciprofloxacin derivatives as potent anti-lung cancer. QSAR models were derived with the aid of multi-linear regression (MLR) approach using topological, molecular shape, electronic and structural descriptors. The predictive ability of the QSAR models generated  were validated and the best model selected has squared correlation coefficient (R2) of 0.954801, adjusted squared correlation coefficient (Radj) of 0.939265, Leave one out (LOO) cross validation coefficient () value of 0.907523. The external validation set used for confirming the predictive power of the model has its R2pred of 0.8387. The QSAR models point out that AATSC2m, VR3_Dzp and BIC2 are the important descriptors effectively describing the bioactivity of these compounds.