کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
2478686 | 1556015 | 2014 | 10 صفحه PDF | دانلود رایگان |
• A three-dimensional quantitative structure–activity relationship (3D-QSAR) study was performed.
• Comparative of Molecular Field Analysis (CoMFA) was carried out for designing novel PfDHFR enzyme inhibitors.
• Molecular docking study used for PfDHFR inhibitors into the putative binding sites of the PfDHFR.
A three-dimensional quantitative structure–activity relationship (3D-QSAR) study was performed on 1,3,5-triazine derivatives which were based on Ala16Val + Ser108Thr mutant DHFR inhibitors of Plasmodium falciparum clone (FCR-3). Comparative Molecular Field Analysis (CoMFA) was carried out for designing novel PfDHFR enzyme inhibitors. It is shown that the steric and electrostatic properties by CoMFA contours can be related to the PfDHFR inhibitory activity. Glide-XP of Schrödinger was used for docking of PfDHFR inhibitors into the putative binding sites of the PfDHFR.
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Journal: Bulletin of Faculty of Pharmacy, Cairo University - Volume 52, Issue 1, June 2014, Pages 125–134