Topological Polar Surface Area, Molecular Weight, and Rotatable Bond Count Account for the Variations in the Inhibitory Potency of Antimycotics against Microsporum canis

• DOI: 10.22207/jpam.14.1.25
• Publication Date: 2020-04-03T20:08:23Z
• Authors: Derick Erl P. Sum...; Nelson R. Villarante; ; Josephine D. Agapito; ; Abubakar S. Asaad; ; Nina G. Gloriani
• Keywords: Polar surface area

Multivariate statistical models were utilized to identify the interaction between inhibitory activity and molecular properties of different antimycotics against Microsporum canis.Information on potency M. canis antifungal agents obtained from literature.The relationship was established using multiple linear regression analysis (MLRA) principal component (PCA).Three major descriptors: topological polar surface area, weight, rotatable bond count identified confer action MLRA (r 2 =0.8968, p<0.0001) PCA (95.86% total contribution rate).Both as approaches demonstrate their potential tools in computational structure design for possible synthesis next generation more effective treatments fungal infections.