3D-QSAR studies and pharmacophore identification of AT1 receptor antagonists
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- 作者：Miralem Smajić ; Katarina Nikolić ; Zorica Vujić…
- 关键词：3D ; QSAR ; Angiotensin AT1 receptor blockers ; GRIND/ALMOND analysis ; Drug design
- 刊名：Medicinal Chemistry Research
- 出版年：2016
- 出版时间：January 2016
- 年：2016
- 卷：25
- 期：1
- 页码：51-61
- 全文大小：2,083 KB
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Zhang H, Unal H, Gati C, Han GW, Zatsepin JD, Wang D, Nelson G, Weierstall U, Sawaya MR, Xu O, Messerschmidt M, Williams GJ, Boutet S, Yefanov OM, White TA, Wang C, Ishchenko A, Tirupula KC, Desnoyer R, Coe J, Conrad CE, Fromme P, Stevens RC, Katritch V, Karnik SS, Cherezo V (2015) Structure of the angiotensin receptor revealed by serial femtosecond crystallography. Cell 161(4):833–844PubMed CrossRef - 作者单位：Miralem Smajić (1)
Katarina Nikolić (2)
Zorica Vujić (2)
Lejla Ahmetović (1)
Vesna Kuntić (3)
1. Faculty of Pharmacy, Institute for Pharmaceutical Chemistry, University of Tuzla, Univerzitetska 8, 75 000, Tuzla, Bosnia and Herzegovina
2. Institute for Pharmaceutical Chemistry, University of Belgrade-Faculty of Pharmacy, Vojvode Stepe 450, Belgrade, 11 000, Serbia
3. Institute for Physical Chemistry, University of Belgrade-Faculty of Pharmacy, Vojvode Stepe 450, Belgrade, 11 000, Serbia - 刊物主题：Pharmacology/Toxicology; Biochemistry, general; Cell Biology;
- 出版者：Springer US
- ISSN：1554-8120
文摘
A 3D-QSAR model using the GRIND/ALMOND descriptors has been performed on a set of 49 angiotensin receptor blockers, also known as angiotensin II receptor antagonists, a family of agents that bind to and inhibit the angiotensin II type 1 receptor. The most commonly used chemical probes: DRY (hydrophobic interaction), O (carbonyl oxygen sp 2, hydrogen bond donor), N1 (NH neutral, hydrogen bond acceptor) and TIP (shape descriptor molecular forms) were derived from the GRID molecular interaction fields. A statistical approach was undertaken using the method of partial least squares within the Pentacle program. The results show satisfactory accuracy of the prediction model (RMSEE = 0.239, R 2 = 0.94, Q 2 = 0.85). The V597 (DRY-TIP) and V763 (O-TIP) represent the most significant variables that correlate positively with the activity of the ARBs. Thirty novel structures of ARBs were designed, according to the developed 3D-QSAR model and pharmacophore, what might set the basis for development of new antihypertensive drugs. Keywords 3D-QSAR Angiotensin AT1 receptor blockers GRIND/ALMOND analysis Drug design