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Probing the structural requirements for angiotensin II receptor: molecular modeling studies

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Abstract

The present study describes the development of 3D-QSAR studies on angiotensin II receptor based on the selected pharmacophore model. A four-point pharmacophore with one hydrogen bond acceptor (A), one hydrophobic (H), and two aromatic ring features (R) as pharmacophore features was developed by PHASE module. The pharmacophore hypothesis yielded a statistically significant model with good partial least-squares results. Thus, obtained 3D-QSAR model with partial least-squares (PLS) factor regression coefficient value (r2 = 0.9547) for training set and high value of cross-validated correlation coefficient Q2 = 0.7418, root-mean-squared error RMSE = 0.1257. This model was found to yield reliable clues for the further optimization of benzimidazole derivatives in the dataset, which plays an important role in molecular drug design approach.

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Acknowledgements

We are thankful to the Principal of R. C. Patel Institute of Pharmaceutical Education and Research, Shirpur, for providing the facility and for the continuous support to carry out this work, and N. K. Sahu, Research Scholar, Department of Pharmaceutical Sciences, Dr. H. S. Gour University, Sagar, India, for the given valuable suggestions.

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  1. Department of Pharmaceutical Sciences, Dr Hari Singh Gour University, Sagar, 470001, MP, India

    M. C. Sharma & Dharm V. Kohli

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  1. M. C. Sharma
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Correspondence to M. C. Sharma.

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Sharma, M.C., Kohli, D.V. Probing the structural requirements for angiotensin II receptor: molecular modeling studies. Netw Model Anal Health Inform Bioinforma 7, 5 (2018). https://doi.org/10.1007/s13721-018-0167-z

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