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Design of anti-fungal agents by 3D-QSAR

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Title Design of anti-fungal agents by 3D-QSAR
 
Creator Sonak, Shreya S
Pathare, Sandeep
Modi, Siddharth J
Kulkarni, Vithal M
 
Subject Azoles
Anti-fungal
3D-QSAR
CoMFA
CoMSIA
 
Description 744-754
An increase in the number of invasive fungal infections especially in immunocompromised patients is increasing the
mortality rate worldwide. Due to the emergence of drug-resistant fungi, the currently available antifungal drugs have
become ineffective. Because no alternative treatment is available, some existing drugs are still used. Therefore, there is a
need to design and develop novel and effective anti-fungal drugs. Molecular docking and 3-dimensional quantitative
structure-activity relationship (3D-QSAR) methods have been useful approaches for the design of novel molecules. A set of
30 molecules reported in the literature containing azoles and non-azoles have been used in this study to derive 3DQSAR.
CoMFA and CoMSIA models for the most active compound and least active compounds have been developed. The
structural requirements were obtained by analysing the contour maps. The partial least square analysis for CoMFA and
CoMSIA showed a significant cross-validated correlation coefficient of 0.625 and 0.67 and a non-cross validated correlation
coefficient of 0.991 and 0.99, respectively. The model was validated by observing the predicted correlation for test
molecules with the value of 0.699 and 0.659, respectively.
 
Date 2022-07-15T11:00:54Z
2022-07-15T11:00:54Z
2022-07
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/60110
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC Vol.61(07) [July 2022]