Designing of Thiazolidin-4-one Pharmacophore using QSAR Studies for Anti-HIV Activity
Publication details: Banaglore Association of Pharmaceutical Teachers of India (APTI) 2021Edition: Vol.55(2), Apr-JunDescription: 581-589pSubject(s): Online resources: In: Indian journal of pharmaceutical education and researchSummary: Background and Aim: In an effort of drug development in the area of HIV, present work deals with development of 2D and 3D QSAR of thiazolidinone derivatives against HIV-RT activity as a powerful method for elucidation the relationships between structure and activity. Materials and Methods: 2D QSAR and 3D QSAR were performed using MLR and SA kNN method respectively. Models which had higher predictability were generated as indicated from their statistical parameters. Results and Discussion: Best models generated showed correlation coefficient r2= 0.9256 and q2 =0.8623 for 2D QSAR and q2 =0.8444 for 3D QSAR. The models indicated the requirement of electro topological, electrostatic and steric descriptors which would significantly contribute to HIV-RT inhibitory activity. Further a few compounds were designed using the outcome of QSAR studies.| Item type | Current library | Status | Barcode | |
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School of Pharmacy Archieval Section | Not for loan | 2021-2022381 |
Background and Aim: In an effort of drug development in the area of HIV, present work deals with development of 2D and 3D QSAR of thiazolidinone derivatives against HIV-RT activity as a powerful method for elucidation the relationships between structure and activity. Materials and Methods: 2D QSAR and 3D QSAR were performed using MLR and SA kNN method respectively. Models which had higher predictability were generated as indicated from their statistical parameters. Results and Discussion: Best models generated showed correlation coefficient r2= 0.9256 and q2 =0.8623 for 2D QSAR and q2 =0.8444 for 3D QSAR. The models indicated the requirement of electro topological, electrostatic and steric descriptors which would significantly contribute to HIV-RT inhibitory activity. Further a few compounds were designed using the outcome of QSAR studies.
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