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 developmen...t of new antihypertensive drugs.
TY - JOUR
AU - Smajić, Miralem
AU - Nikolić, Katarina
AU - Vujić, Zorica
AU - Ahmetović, Lejla
AU - Kuntić, Vesna
PY - 2016
UR - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2574
AB - 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.
PB - Springer Birkhauser, New York
T2 - Medicinal Chemistry Research
T1 - 3D-QSAR studies and pharmacophore identification of AT(1) receptor antagonists
VL - 25
IS - 1
SP - 51
EP - 61
DO - 10.1007/s00044-015-1470-1
ER -
@article{
author = "Smajić, Miralem and Nikolić, Katarina and Vujić, Zorica and Ahmetović, Lejla and Kuntić, Vesna",
year = "2016",
abstract = "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.",
publisher = "Springer Birkhauser, New York",
journal = "Medicinal Chemistry Research",
title = "3D-QSAR studies and pharmacophore identification of AT(1) receptor antagonists",
volume = "25",
number = "1",
pages = "51-61",
doi = "10.1007/s00044-015-1470-1"
}
Smajić, M., Nikolić, K., Vujić, Z., Ahmetović, L.,& Kuntić, V.. (2016). 3D-QSAR studies and pharmacophore identification of AT(1) receptor antagonists. in Medicinal Chemistry Research
Springer Birkhauser, New York., 25(1), 51-61.
https://doi.org/10.1007/s00044-015-1470-1
Smajić M, Nikolić K, Vujić Z, Ahmetović L, Kuntić V. 3D-QSAR studies and pharmacophore identification of AT(1) receptor antagonists. in Medicinal Chemistry Research. 2016;25(1):51-61.
doi:10.1007/s00044-015-1470-1 .
Smajić, Miralem, Nikolić, Katarina, Vujić, Zorica, Ahmetović, Lejla, Kuntić, Vesna, "3D-QSAR studies and pharmacophore identification of AT(1) receptor antagonists" in Medicinal Chemistry Research, 25, no. 1 (2016):51-61,
https://doi.org/10.1007/s00044-015-1470-1 . .
