3D QSAR kNN-MFA studies on 6-substituted benzimidazoles derivatives as nonpeptide angiotensin II receptor antagonists : a rational approach to antihypertensive agents
المؤلفون المشاركون
Sharma, Mukesh C.
Kohli, D. V.
Sharma, Smita
Sahu, Nitendra K.
المصدر
Journal of Saudi Chemical Society
العدد
المجلد 17، العدد 2 (30 إبريل/نيسان 2013)، ص ص. 167-176، 10ص.
الناشر
تاريخ النشر
2013-04-30
دولة النشر
السعودية
عدد الصفحات
10
التخصصات الرئيسية
الموضوعات
الملخص EN
The present article is an attempt to the 3D QSAR studies for the 40 molecules of substituted benzimidazoles Nonpeptide Angiotensin II Receptor Antagonists by using k-Nearest Neighbor Molecular Field Analysis (kNN-MFA) combined with various selection procedures.
Molecular field analysis was applied for the generation master grid maps derived from the best model has been used to display the contribution of electrostatic potential and steric, hydrophobic field based on aligned structures.
Partial least square methodology coupled with various feature selection methods, viz.
stepwise (SW), genetic algorithm (GA) and simulated annealing (SA) were applied to derive QSAR models which were further validated for statistical significance and predictive ability by internal and external validation.
By using kNN-MFA approach, various 3D QSAR models were generated to study the effect of steric, electrostatic and hydrophobic descriptors on Ang II activity.
The best model B with good external and internal predictivity for the training and test set has shown cross-validation (q2) and external validation (pred_r2) values of 0.8269 and 0.7647, respectively.
For this model training and test sets were selected using sphere exclusion method and the descriptors were selected using simulated annealing method.
The summary of the selected model can be given as : k = 4, r2 = 0.8753, F test = 74.643, r2_se = 0.2143, q2_se = 0.4365, pred_r2se= 0.2165 and descriptors at the grid points S_1018, E_563, S_2083, E_1460, E_160, H_2234, H_2491 and H_1146 play an important role in the design of new molecule.
Contour maps using this approach showed that steric, electrostatic and hydrophobic effects dominantly determine binding affinities.
The information rendered by 3D QSAR models may lead to a better understanding of structural requirements of antihypertensive activity and can help in the design of novel potent molecules.
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Sharma, Mukesh C.& Sharma, Smita& Sahu, Nitendra K.& Kohli, D. V.. 2013. 3D QSAR kNN-MFA studies on 6-substituted benzimidazoles derivatives as nonpeptide angiotensin II receptor antagonists : a rational approach to antihypertensive agents. Journal of Saudi Chemical Society،Vol. 17, no. 2, pp.167-176.
https://search.emarefa.net/detail/BIM-351617
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Sharma, Smita…[et al.]. 3D QSAR kNN-MFA studies on 6-substituted benzimidazoles derivatives as nonpeptide angiotensin II receptor antagonists : a rational approach to antihypertensive agents. Journal of Saudi Chemical Society Vol. 17, no. 2 (Apr. 2013), pp.167-176.
https://search.emarefa.net/detail/BIM-351617
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Sharma, Mukesh C.& Sharma, Smita& Sahu, Nitendra K.& Kohli, D. V.. 3D QSAR kNN-MFA studies on 6-substituted benzimidazoles derivatives as nonpeptide angiotensin II receptor antagonists : a rational approach to antihypertensive agents. Journal of Saudi Chemical Society. 2013. Vol. 17, no. 2, pp.167-176.
https://search.emarefa.net/detail/BIM-351617
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references : p. 176
رقم السجل
BIM-351617
قاعدة معامل التأثير والاستشهادات المرجعية العربي "ارسيف Arcif"
أضخم قاعدة بيانات عربية للاستشهادات المرجعية للمجلات العلمية المحكمة الصادرة في العالم العربي
تقوم هذه الخدمة بالتحقق من التشابه أو الانتحال في الأبحاث والمقالات العلمية والأطروحات الجامعية والكتب والأبحاث باللغة العربية، وتحديد درجة التشابه أو أصالة الأعمال البحثية وحماية ملكيتها الفكرية. تعرف اكثر