3D-QSAR studies and pharmacophore identification of AT(1) receptor antagonists
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2016
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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.
Izvor:
Medicinal Chemistry Research, 2016, 25, 1, 51-61Izdavač:
- Springer Birkhauser, New York
DOI: 10.1007/s00044-015-1470-1
ISSN: 1054-2523
WoS: 000368548500005
Scopus: 2-s2.0-84954304504
Institucija/grupa
PharmacyTY - 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 . .