Topological Polar Surface Area, Molecular Weight, and Rotatable Bond Count Account for the Variations in the Inhibitory Potency of Antimycotics against Microsporum canis
Multivariate statistical models were utilized to identify the interaction between the inhibitory activity and the molecular properties of the different antimycotics against Microsporum canis. Information on the inhibitory potency against M. canis and molecular properties of antifungal agents were...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Journal of Pure and Applied Microbiology
2020-03-01
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| Series: | Journal of Pure and Applied Microbiology |
| Subjects: | |
| Online Access: | https://microbiologyjournal.org/topological-polar-surface-area-molecular-weight-and-rotatable-bond-count-account-for-the-variations-in-the-inhibitory-potency-of-antimycotics-against-microsporum-canis/ |
| Summary: | Multivariate statistical models were utilized to identify the interaction between the inhibitory activity
and the molecular properties of the different antimycotics against Microsporum canis. Information on
the inhibitory potency against M. canis and molecular properties of antifungal agents were obtained
from literature. The relationship between the inhibitory potency and the molecular properties of the
different antimycotics against M. canis was established using multiple linear regression analysis (MLRA)
and principal component analysis (PCA). Three major descriptors: topological polar surface area,
molecular weight, and rotatable bond count of the antimycotics were identified to confer inhibitory
action against M. canis using MLRA (r2
=0.8968, p<0.0001) and PCA (95.86% total contribution rate).
Both MLRA and PCA as statistical approaches demonstrate their potential as tools in computational
structure design and for possible synthesis of next generation antimycotics as more effective treatments
of fungal infections. |
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| ISSN: | 0973-7510 2581-690X |