103
Views
0
CrossRef citations to date
0
Altmetric
Research Article

Theoretical investigation on known renin inhibitors and generation of ligand-based pharmacophore models for hypertension treatment

, , &
Received 19 May 2023, Accepted 20 Oct 2023, Published online: 28 Oct 2023

References

  • Blacher, J., Levy, B. I., Mourad, J., Safar, M. E., & Bakris, G. (2016). From epidemiological transition to modern cardiovascular epidemiology: Hypertension in the 21st century. Lancet, 388(10043), 530–532. https://doi.org/10.1016/S0140-6736(16)00002-7
  • Bochevarov, A. D., Harder, E., Hughes, T. F., Greenwood, J. R., Braden, D. A., Philipp, D. M., Rinaldo, D., Halls, M. D., Zhang, J., & Friesner, R. A. (2013). Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences. International Journal of Quantum Chemistry, 113(18), 2110–2142. https://doi.org/10.1002/qua.24481
  • Buczko, W., & Hermanowicz, J. M. (2008). Pharmacokinetics and pharmacodynamics of aliskiren, an oral direct renin inhibitor. Pharmacological Reports, 60(5), 623–631.
  • Chinnasamy, S., Nagamani, S., & Muthusamy, K. (2015). Zn2+ ion of the snake venom metalloproteinase (SVMP) plays a critical role in ligand binding: A molecular dynamics simulation study. RSC Advances, 5(86), 70566–70576. https://doi.org/10.1039/C5RA14693C
  • Engeli, S., Negrel, R., & Sharma, A. M. (2000). Physiology and pathophysiology of the adipose tissue renin-angiotensin system. Hypertension, 35(6), 1270–1277. https://doi.org/10.1161/01.HYP.35.6.1270
  • Fang, J., Gillespie, C., Ayala, C., & Loustalot, F. (2018). Prevalence of self-reported hypertension and antihypertensive medication use among adults aged ≥18 years—United States, 2011–2015. MMWR. Morbidity and Mortality Weekly Report, 67(7), 219–224. https://doi.org/10.15585/mmwr.mm6707a4
  • Fountain, J. H., & Lappin, S. L. (2018). Physiology, renin angiotensin system. In StatPearls. StatPearls Publishing. https://www.ncbi.nlm.nih.gov/books/NBK470410/
  • Gharaghani, S., Khayamian, T., & Keshavarz, F. (2012). Docking, molecular dynamics simulation studies, and structure based QSAR model on cytochrome P450 2A6 inhibitors. Structural Chemistry, 23(2), 341–350. https://doi.org/10.1007/s11224-011-9874-0
  • Haseeb, M., Vaqar, S., Fazal, S., & Khalil, A. (2018). Ligand based pharmacophore development for colorectal cancer drugs. The Professional Medical Journal, 21(05), 856–863. http://ezproxy.lib.swin.edu.au/login?url=http://search.ebscohost.com/login.aspx?direct=true&db=a9h&AN=99590785&site=ehost-live&scope=site https://doi.org/10.29309/TPMJ/2014.21.05.2548
  • Hypertension Guidelines: 2021 USPSTF Recommendation, 2018 ESC/ESH (2017). ACC/AHA, and the 2014 JNC8 guideline | Hypertension | JAMA Network. (n.d.). Retrieved February 13, 2022, from https://jamanetwork.com/channels/hypertension/pages/jnc8
  • Jayaraj, J. M., Krishnasamy, G., Lee, J. K., & Muthusamy, K. (2019). In silico identification and screening of CYP24A1 inhibitors: 3D QSAR pharmacophore mapping and molecular dynamics analysis. Journal of Biomolecular Structure & Dynamics, 37(7), 1700–1714. https://doi.org/10.1080/07391102.2018.1464958
  • Jayaraman, M., Loganathan, L., Muthusamy, K., & Ramadas, K. (2021). Virtual screening assisted discovery of novel natural products to inhibit the catalytic mechanism of Mycobacterium tuberculosis InhA. Journal of Molecular Liquids, 335, 116204. https://doi.org/10.1016/j.molliq.2021.116204
  • Kirubakaran, P., Arunkumar, P., Premkumar, K., & Muthusamy, K. (2014). Sighting of tankyrase inhibitors by structure- and ligand-based screening and in vitro approach. Molecular bioSystems, 10(10), 2699–2712. https://doi.org/10.1039/c4mb00309h
  • Kumari, R., Kumar, R., & Lynn, A. (2014). g-mmpbsa - A GROMACS tool for high-throughput MM-PBSA calculations. Journal of Chemical Information and Modeling, 54(7), 1951–1962. https://doi.org/10.1021/ci500020m
  • Kurtz, A., Götz, K. H., Hamann, M., & Wagner, C. (1998). Stimulation of renin secretion by nitric oxide is mediated by phosphodiesterase 3. Proceedings of the National Academy of Sciences of the United States of America, 95(8), 4743–4747. http://www.pubmedcentral.nih.gov/articlerender.fcgi?artid=22561&tool=pmcentrez&rendertype=abstract https://doi.org/10.1073/pnas.95.8.4743
  • Loganathan, L., Muthusamy, K., Jayaraj, J. M., Kajamaideen, A., & Balthasar, J. J. (2019). In silico insights on Tankyrase protein: A potential target for colorectal cancer. Journal of Biomolecular Structure & Dynamics, 37(14), 3637–3648. https://doi.org/10.1080/07391102.2018.1521748
  • Loganathan, L., Al-Haidose, A., Ganesh Kumar, A., Sujatha, L. B., Carlus, F. H., Alharbi, A., Alhyassat, S., Muthusamy, K., Carlus, S. J., & Abdallah, A. M. (2022). An in silico analysis of the impact of POLE mutations on cladribine docking. European Review for Medical and Pharmacological Sciences, 26(20), 7580–7593. https://doi.org/10.26355/eurrev_202210_30033
  • Loganathan, L., Carlus, S. J., & Muthusamy, K. (2021). In silico analysis of drug repurposing strategy for the identification of potential NS3 helicase inhibitors against Zika virus. Current Chinese Science, 1(3), 373–385. https://doi.org/10.2174/2210298101666210302104933
  • Loganathan, L., Kuriakose, B. B., Mushfiq, S., & Muthusamy, K. (2021). Mechanistic insights on nsSNPs on binding site of renin and cytochrome P450 proteins: A computational perceptual study for pharmacogenomics evaluation. Journal of Cellular Biochemistry, 122(10), 1460–1474. https://doi.org/10.1002/jcb.30069
  • Loganathan, L., & Muthusamy, K. (2019). Investigation of drug interaction potentials and binding modes on direct renin inhibitors. A computational modeling studies. Letters in Drug Design & Discovery, 16(8), 919–938. https://doi.org/10.2174/1570180815666180827113622
  • Morisawa, N., Sugano, N., Yamakawa, T., Kuriyama, S., & Yokoo, T. (2017). Successful long-term effects of direct renin inhibitor aliskiren in a patient with atherosclerotic renovascular hypertension. CEN Case Reports, 6(1), 66–73. https://doi.org/10.1007/s13730-016-0246-x
  • Nakamura, Y., Fujimoto, T., Ogawa, Y., Sugita, C., Miyazaki, S., Tamaki, K., Takahashi, M., Matsui, Y., Nagayama, T., Manabe, K., Mizuno, M., Masubuchi, N., Chiba, K., & Nishi, T. (2012). Discovery of DS-8108b, a novel orally bioavailable renin inhibitor. ACS Medicinal Chemistry Letters, 3(9), 754–758. https://doi.org/10.1021/ml300168e
  • Paulis, L., Rajkovicova, R., & Simko, F. (2015). New developments in the pharmacological treatment of hypertension: Dead-end or a glimmer at the horizon? Current Hypertension Reports, 17(6), 557. https://doi.org/10.1007/s11906-015-0557-x
  • Pool, J. L. (2007). Direct renin inhibition: Focus on aliskiren. Journal of Managed Care Pharmacy: JMCP, 13(8 Suppl B), 21–33.: 21-33 [pii] https://doi.org/10.18553/jmcp.2007.13.s8-b.21
  • Scurrah, K. J., Lamantia, A., Ellis, J. A., & Harrap, S. B. (2017). Familial analysis of epistatic and sex-dependent association of genes of the renin-angiotensin-aldosterone system and blood pressure. Circulation. Cardiovascular Genetics, 10(3), e001595. https://doi.org/10.1161/CIRCGENETICS.116.001595
  • Singh, K. D., Kirubakaran, P., Nagamani, S., & Karthikeyan, M. (2015). Binding mode analysis of anti-influenza drugs in H1N1 (2009) and H5N1 influenza A virus and designing of potential H1N1 inhibitors. International Journal of Computational Biology and Drug Design, 8(1), 1–18. https://doi.org/10.1504/IJCBDD.2015.068753
  • Singh, K. D., Naveena, Q., & Karthikeyan, M. (2014). Jak2 inhibitor - A jackpot for pharmaceutical industries: A comprehensive computational method in the discovery of new potent Jak2 inhibitors. Molecular bioSystems, 10(8), 2146–2159. https://doi.org/10.1039/c4mb00071d
  • Singh, K. D., & Muthusamy, K. (2013). Molecular modeling, quantum polarized ligand docking and structure-based 3D-QSAR analysis of the imidazole series as dual KT1and ETAreceptor antagonists. Acta Pharmacologica Sinica, 34(12), 1592–1606. https://doi.org/10.1038/aps.2013.129
  • Subramanian, G. (2013). Computational modeling and design of renin inhibitors. Bioorganic & Medicinal Chemistry Letters, 23(2), 460–465. https://doi.org/10.1016/j.bmcl.2012.11.059
  • Wal, A., Rai, A., Dixit, A., & Wal, P. (2011). Aliskiren: An orally active renin inhibitor. Journal of Pharmacy and Bioallied Sciences, 3(2), 189. https://doi.org/10.4103/0975-7406.80764
  • Weir, M. R. (2007). Effects of renin-angiotensin system inhibition end-organ protection: Can we do better? Clinical Therapeutics, 29(9), 1803–1824. https://doi.org/10.1016/j.clinthera.2007.09.019
  • WHO. (2018). Global Health Observatory (GHO) data. World Health Organization.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.