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.
CITATION STYLE
Smajić, M., Nikolić, K., Vujić, Z., Ahmetović, L., & Kuntić, V. (2016). 3D-QSAR studies and pharmacophore identification of AT1 receptor antagonists. Medicinal Chemistry Research, 25(1), 51–61. https://doi.org/10.1007/s00044-015-1470-1
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