کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1362497 | 981489 | 2010 | 14 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Design of potential reverse transcriptase inhibitor containing Isatin nucleus using molecular modeling studies Design of potential reverse transcriptase inhibitor containing Isatin nucleus using molecular modeling studies](/preview/png/1362497.png)
Two Dimensional (2D) and Three Dimensional (3D) Quantitative Structure–Activity Relationship (QSAR) studies were performed for correlating the chemical composition of Isatin analogues and their anti-HIV activity using Multiple Linear Regression (MLR) Analysis and k Nearest Neighbor Molecular Field Analysis (kNN MFA), respectively. New Chemical Entities (NCEs) were designed using results of QSAR studies. Binding affinities of designed NCEs were studied on Reverse Transcriptase enzyme using docking studies and their ADME properties were also predicted. Finally most promising compounds were selected from molecular modeling studies. Five compounds containing Isatin nucleus were synthesized and tested for their anti-HIV activity by performing Reverse Transcriptase Assay. Three compounds showed significant Reverse Transcriptase inhibiting activity compared to standard Navirapine. Structure–Activity Relationships were also discussed bases on obtained molecular modeling and experimental data.
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Journal: Bioorganic & Medicinal Chemistry - Volume 18, Issue 9, 1 May 2010, Pages 3198–3211