QSAR modeling approaches to identify a novel ACE2 inhibitor that selectively bind with the C and N terminals of the ectodomain

References

• Almquist, R. G., Crase, J., Jennings-White, C., Meyer, R. F., Hoefle, M. L., Smith, R. D., Essenburg, A. D., & Kaplan, H. R. (1982). Derivatives of the potent angiotensin converting enzyme inhibitor 5(S)-benzamido-4-oxo-6-phenylhexanoyl-L-proline: Effect of changes at postions 2 and 5 of the hexanoic acid portion. Journal of Medicinal Chemistry, 25(11), 1292–1299. https://doi.org/10.1021/jm00353a005
   PubMed Web of Science ®Google Scholar
• Atlas, S. A. (2007). The renin-angiotensin aldosterone system: Pathophysiological role and pharmacologic inhibition. Journal of Managed Care Pharmacy: JMCP, 13(8 Suppl B), 9–20. https://doi.org/10.18553/jmcp.2007.13.s8-b.9
   PubMed Web of Science ®Google Scholar
• Baig, M. H., Ahmad, K., Roy, S., Ashraf, J. M., Adil, M., Siddiqui, M. H., Khan, S., Kamal, M. A., Provazník, I., & Choi, I. (2016). Computer aided drug design: Success and limitations. Current Pharmaceutical Design, 22(5), 572–581. https://doi.org/10.2174/1381612822666151125000550
   PubMed Web of Science ®Google Scholar
• Bakal, R. L., Jawarkar, R. D., Manwar, J. V., Jaiswal, M. S., Ghosh, A., GaNDhi, A., Zaki, M. E. A., Al-Hussain, S., Samad, A., Masand, V. H., Mukerjee, N., Nasir Abbas Bukhari, S., Sharma, P., & Lewaa, I. (2022). Identification of potent aldose reductase inhibitors as antidiabetic (Anti-hyperglycemic) agents using QSAR based virtual Screening, molecular Docking, MD simulation and MMGBSA approaches. Saudi Pharmaceutical Journal: SPJ: The Official Publication of the Saudi Pharmaceutical Society, 30(6), 693–710. https://doi.org/10.1016/j.jsps.2022.04.003
   PubMed Web of Science ®Google Scholar
• Basu, R., Poglitsch, M., Yogasundaram, H., Thomas, J., Rowe, B. H., & Oudit, G. Y. (2017). Roles of angiotensin peptides and recombinant human ACE2 in heart failure. Journal of the American College of Cardiology, 69(7), 805–819. https://doi.org/10.1016/j.jacc.2016.11.064
   PubMed Web of Science ®Google Scholar
• Bikadi, Z., & Hazai, E. (2009). Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock. Journal of Cheminformatics, 1(1). https://doi.org/10.1186/1758-2946-1-15
   PubMedGoogle Scholar
• Bodiga, V. L., & Bodiga, S. (2013). Renin angiotensin system in cognitive function and dementia. Asian Journal of Neuroscience, 2013, 1–18. https://doi.org/10.1155/2013/102602
   Google Scholar
• Bünning, P., & Riordan, J. F. (1983). Activation of angiotensin converting enzyme by monovalent anions. Biochemistry, 22(1), 110–116. https://doi.org/10.1021/bi00270a016
   PubMed Web of Science ®Google Scholar
• Burchill, L. J., Velkoska, E., Dean, R. G., Griggs, K., Patel, S. K., & Burrell, L. M. (2012). Combination renin–angiotensin system blockade and angiotensin-converting enzyme 2 in experimental myocardial infarction: Implications for future therapeutic directions. Clinical Science (London, England: 1979), 123(11), 649–658. https://doi.org/10.1042/CS20120162
   PubMed Web of Science ®Google Scholar
• Burrell, L. M., Risvanis, J., Kubota, E., Dean, R. G., MacDonald, P. S., Lu, S., Tikellis, C., Grant, S. L., Lew, R. A., Smith, A. I., Cooper, M. E., & Johnston, C. I. (2005). Myocardial infarction increases ACE2 expression in rat and humans. European Heart Journal, 26(4), 369–375. https://doi.org/10.1093/eurheartj/ehi114
   PubMed Web of Science ®Google Scholar
• Cherkasov, A., Muratov, E. N., Fourches, D., Varnek, A., Baskin, I. I., Cronin, M., Dearden, J., Gramatica, P., Martin, Y. C., Todeschini, R., Consonni, V., Kuz’min, V. E., Cramer, R., Benigni, R., Yang, C., Rathman, J., Terfloth, L., Gasteiger, J., Richard, A., & Tropsha, A. (2014). QSAR modeling: Where have you been? where are you going to? Journal of Medicinal Chemistry, 57(12), 4977–5010. https://doi.org/10.1021/jm4004285
   PubMed Web of Science ®Google Scholar
• Chirico, N., & Gramatica, P. (2011). Real external predictivity of QSAR models: How to evaluate it? Comparison of different validation criteria and proposal of using the concordance correlation coefficient. Journal of Chemical Information and Modeling, 51(9), 2320–2335. https://doi.org/10.1021/ci200211n
   PubMed Web of Science ®Google Scholar
• Chirico, N., & Gramatica, P. (2012). Real external predictivity of QSAR models. Part 2. New intercomparable thresholds for different validation criteria and the need for scatter plot inspection. Journal of Chemical Information and Modeling, 52(8), 2044–2058. https://doi.org/10.1021/ci300084j
   PubMed Web of Science ®Google Scholar
• Chrissobolis, S., Banfi, B., Sobey, C. G., & Faraci, F. M. (2012). Role of Nox isoforms in angiotensin II-induced oxidative stress and endothelial dysfunction in brain. Journal of Applied Physiology (Bethesda, MD: 1985), 113(2), 184–191. https://doi.org/10.1152/japplphysiol.00455.2012
   PubMed Web of Science ®Google Scholar
• Chubb, A. J., Schwager, S. L. U., Woodman, Z. L., Ehlers, M. R. W., & Sturrock, E. D. (2002). Defining the boundaries of the testis angiotensin I-converting enzyme ectodomain. Biochemical and Biophysical Research Communications, 297(5), 1225–1230. https://doi.org/10.1016/s0006-291x(02)02324-0
   PubMed Web of Science ®Google Scholar
• Consonni, V., Ballabio, D., & Todeschini, R. (2009). Comments on the definition of the Q2 parameter for QSAR validation. Journal of Chemical Information and Modeling, 49(7), 1669–1678. https://doi.org/10.1021/ci900115y
   PubMed Web of Science ®Google Scholar
• Consonni, V., Todeschini, R., Ballabio, D., & Grisoni, F. (2019). On the misleading use of QF32 for QSAR model comparison. Molecular Informatics, 38(1–2), 1800029. https://doi.org/10.1002/minf.201800029
   Web of Science ®Google Scholar
• Crowley, S. D., Gurley, S. B., Oliverio, M. I., Pazmino, A. K., Griffiths, R., Flannery, P. J., Spurney, R. F., Kim, H.-S., Smithies, O., Le, T. H., & Coffman, T. M. (2005). Distinct roles for the kidney and systemic tissues in blood pressure regulation by the renin-angiotensin system. The Journal of Clinical Investigation, 115(4), 1092–1099. https://doi.org/10.1172/JCI23378
   PubMed Web of Science ®Google Scholar
• Dearden, J. C., Cronin, M. T. D., & Kaiser, K. L. E. (2009). How not to develop a quantitative structure–activity or structure–property relationship (QSAR/QSPR). SAR and QSAR in Environmental Research, 20(3–4), 241–266. https://doi.org/10.1080/10629360902949567
   PubMed Web of Science ®Google Scholar
• Donoghue, M., Hsieh, F., Baronas, E., Godbout, K., Gosselin, M., Stagliano, N., Donovan, M., Woolf, B., Robison, K., Jeyaseelan, R., Breitbart, R. E., & Acton, S. (2000). A novel angiotensin-converting enzyme–related carboxypeptidase (ACE2) converts angiotensin I to angiotensin 1-9. Circulation Research, 87(5), E1–E9. https://doi.org/10.1161/01.RES.87.5.e1
   PubMed Web of Science ®Google Scholar
• Ehlers, M. R. W., & Riordan, J. F. (1991). Angiotensin-converting enzyme: Zinc- and inhibitor-binding stoichiometries of the somatic and testis isozymes. Biochemistry, 30(29), 7118–7126. https://doi.org/10.1021/bi00243a012
   PubMed Web of Science ®Google Scholar
• Ferrario, C. M., Ahmad, S., & Groban, L. (2020). Mechanisms by which angiotensin-receptor blockers increase ACE2 levels. Nature Reviews. Cardiology, 17(6), 378–378. https://doi.org/10.1038/s41569-020-0387-7
   PubMed Web of Science ®Google Scholar
• Ferrario, C. M., Jessup, J., Chappell, M. C., Averill, D. B., Brosnihan, K. B., Tallant, E. A., Diz, D. I., & Gallagher, P. E. (2005). Effect of angiotensin-converting enzyme inhibition and angiotensin II receptor blockers on cardiac angiotensin-converting enzyme 2. Circulation, 111(20), 2605–2610. https://doi.org/10.1161/CIRCULATIONAHA.104.510461
   PubMed Web of Science ®Google Scholar
• Fujita, T., & Winkler, D. A. (2016). Understanding the roles of the “two QSARs. Journal of Chemical Information and Modeling, 56(2), 269–274. https://doi.org/10.1021/acs.jcim.5b00229
   PubMed Web of Science ®Google Scholar
• Furuhashi, M., Moniwa, N., Mita, T., Fuseya, T., Ishimura, S., Ohno, K., Shibata, S., Tanaka, M., Watanabe, Y., Akasaka, H., Ohnishi, H., Yoshida, H., Takizawa, H., Saitoh, S., Ura, N., Shimamoto, K., & Miura, T. (2015). Urinary angiotensin-converting enzyme 2 in hypertensive patients may be increased by olmesartan, an angiotensin II receptor blocker. American Journal of Hypertension, 28(1), 15–21. https://doi.org/10.1093/ajh/hpu086
   PubMed Web of Science ®Google Scholar
• Ganten, D., Hermann, K., Unger, T., et al. (2009). The tissue Renin-Angiotensin Systems: Focus on brain angiotensin, adrenal gland and arterial wall. Clinical and Experimental Hypertension Part A: Theory and Practice, 5(7–8), 1099–1118.
   Google Scholar
• Gaudreault, F., Morency, L.-P., & Najmanovich, R. J. (2015). NRGsuite: A PyMOL plugin to perform docking simulations in real time using FlexAID. Bioinformatics, 31(23), 3856–3858. https://doi.org/10.1093/bioinformatics/btv458
   PubMed Web of Science ®Google Scholar
• Gaulton, A., Hersey, A., Nowotka, M., Bento, A. P., Chambers, J., Mendez, D., Mutowo, P., Atkinson, F., Bellis, L. J., Cibrián-Uhalte, E., Davies, M., Dedman, N., Karlsson, A., Magariños, M. P., Overington, J. P., Papadatos, G., Smit, I., & Leach, A. R. (2017). The ChEMBL database in 2017. Nucleic Acids Research, 45(D1), D945–D954. https://doi.org/10.1093/nar/gkw1074
   PubMed Web of Science ®Google Scholar
• Ghosh, A., Mukerjee, N., Sharma, B., Pant, A., Kishore Mohanta, Y., Jawarkar, R. D., Bakal, R. L., Terefe, E. M., Batiha, G. E.-S., Mostafa-Hedeab, G., Aref Albezrah, N. K., Dey, A., & Baishya, D. (2022). Target specific inhibition of protein tyrosine kinase in conjunction with cancer and SARS-COV-2 by olive nutraceuticals. Frontiers in Pharmacology, 12. https://doi.org/10.3389/fphar.2021.812565
   Web of Science ®Google Scholar
• Gramatica, P. (2013). On the development and validation of QSAR models. Computational Toxicology. Methods in Molecular Biology, 499–526.
   Google Scholar
• Gramatica, P. (2014). External evaluation of QSAR models, in addition to cross-validation: verification of predictive capability on totally new chemicals. Molecular Informatics, 33(4), 311–314. https://doi.org/10.1002/minf.201400030
   PubMed Web of Science ®Google Scholar
• Gramatica, P. (2020). Principles of QSAR modeling. International Journal of Quantitative Structure-Property Relationships, 5(3), 61–97. https://doi.org/10.4018/IJQSPR.20200701.oa1
   Google Scholar
• Gramatica, P., Cassani, S., & Chirico, N. (2014). QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. Journal of Computational Chemistry, 35(13), 1036–1044. https://doi.org/10.1002/jcc.23576
   PubMed Web of Science ®Google Scholar
• Gramatica, P., Chirico, N., Papa, E., Cassani, S., & Kovarich, S. (2013). QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry, 34(24), 2121–2132. https://doi.org/10.1002/jcc.23361
   Web of Science ®Google Scholar
• Gramatica, P., Giani, E., & Papa, E. (2007). Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. Journal of Molecular Graphics & Modelling, 25(6), 755–766. https://doi.org/10.1016/j.jmgm.2006.06.005
   PubMed Web of Science ®Google Scholar
• Greenlee, W. J., Allibone, P. L., Perlow, D. S., Patchett, A. A., Ulm, E. H., & Vassil, T. C. (1985). Angiotensin-converting enzyme inhibitors: Synthesis and biological activity of acyltripeptide analogs of enalapril. Journal of Medicinal Chemistry, 28(4), 434–442. https://doi.org/10.1021/jm00382a008
   PubMed Web of Science ®Google Scholar
• Hamming, I., van Goor, H., Turner, A. J., Rushworth, C. A., Michaud, A. A., Corvol, P., & Navis, G. (2008). Differential regulation of renal angiotensin-converting enzyme (ACE) and ACE2 during ACE inhibition and dietary sodium restriction in healthy rats. Experimental Physiology, 93(5), 631–638. https://doi.org/10.1113/expphysiol.2007.041855
   PubMed Web of Science ®Google Scholar
• Harit, T., Bellaouchi, R., Rokni, Y., Riahi, A., Malek, F., & Asehraou, A. (2017). Synthesis, characterization, antimicrobial activity, and docking studies of new triazolic tripodal ligands. Chemistry & Biodiversity, 14(12), e1700351. https://doi.org/10.1002/cbdv.201700351
   Web of Science ®Google Scholar
• Huang, J., & Fan, X. (2011). Why QSAR fails: An empirical evaluation using conventional computational approach. Molecular Pharmaceutics, 8(2), 600–608. https://doi.org/10.1021/mp100423u
   PubMed Web of Science ®Google Scholar
• Igase, M., Strawn, W. B., Gallagher, P. E., Geary, R. L., & Ferrario, C. M. (2005). Angiotensin II AT1 receptors regulate ACE2 and angiotensin-(1–7) expression in the aorta of spontaneously hypertensive rats. American Journal of Physiology. Heart and Circulatory Physiology, 289(3), H1013–H1019. https://doi.org/10.1152/ajpheart.00068.2005
   PubMed Web of Science ®Google Scholar
• Imam, S. S., & Gilani, S. J., editors. (2017). Computer aided drug design: A novel loom to drug discovery.
   Google Scholar
• Ishiyama, Y., Gallagher, P. E., Averill, D. B., Tallant, E. A., Brosnihan, K. B., & Ferrario, C. M. (2004). Upregulation of angiotensin-converting enzyme 2 after myocardial infarction by blockade of angiotensin II receptors. Hypertension (Dallas, TX: 1979), 43(5), 970–976. https://doi.org/10.1161/01.HYP.0000124667.34652.1a
   PubMed Web of Science ®Google Scholar
• Ivanciuc, O. (1996). HyperChem release 4.5 for windows. Journal of Chemical Information and Computer Sciences, 36(3), 612–614. https://doi.org/10.1021/ci950190a
   Google Scholar
• Jawarkar, R. D., Bakal, R. L., Zaki, M. E., Al-Hussain, S., Ghosh, A., Gandhi, A., Mukerjee, N., Samad, A., Masand, V. H., & Lewaa, I. (2022). QSAR based virtual screening derived identification of a novel hit as a SARS CoV-229E 3CLpro Inhibitor: GA-MLR QSAR modeling supported by molecular Docking, molecular dynamics simulation and MMGBSA calculation approaches. Arabian Journal of Chemistry, 15(1), 103499. https://doi.org/10.1016/j.arabjc.2021.103499
   PubMed Web of Science ®Google Scholar
• Jorgensen, W. L., Chandrasekhar, J., Madura, J. D., Impey, R. W., & Klein, M. L. (1983). Comparison of simple potential functions for simulating liquid water. The Journal of Chemical Physics, 79(2), 926–935. https://doi.org/10.1063/1.445869
   Web of Science ®Google Scholar
• Kagami, L. P., das Neves, G. M., Timmers, L F S M. e. d., Caceres, R. A., & Eifler-Lima, V. L. (2020). Geo-Measures: A PyMOL plugin for protein structure ensembles analysis. Computational Biology and Chemistry, 87, 107322. https://doi.org/10.1016/j.compbiolchem.2020.107322
   PubMed Web of Science ®Google Scholar
• Khan, A., Benthin, C., Zeno, B., Albertson, T. E., Boyd, J., Christie, J. D., Hall, R., Poirier, G., Ronco, J. J., Tidswell, M., Hardes, K., Powley, W. M., Wright, T. J., Siederer, S. K., Fairman, D. A., Lipson, D. A., Bayliffe, A. I., & Lazaar, A. L. (2017). A pilot clinical trial of recombinant human angiotensin-converting enzyme 2 in acute respiratory distress syndrome. Critical Care, 21(1). https://doi.org/10.1186/s13054-017-1823-x
   PubMedGoogle Scholar
• Krstajic, D., Buturovic, L. J., Leahy, D. E., & Thomas, S. (2014). Cross-validation pitfalls when selecting and assessing regression and classification models. Journal of Cheminformatics, 6(1). https://doi.org/10.1186/1758-2946-6-10
   PubMedGoogle Scholar
• Lakshmanan, A. P., Thandavarayan, R. A., Watanabe, K., Sari, F. R., Meilei, H., Giridharan, V. V., Sukumaran, V., Soetikno, V., Arumugam, S., Suzuki, K., & Kodama, M. (2012). Modulation of AT-1R/MAPK cascade by an olmesartan treatment attenuates diabetic nephropathy in streptozotocin-induced diabetic mice. Molecular and Cellular Endocrinology, 348(1), 104–111. https://doi.org/10.1016/j.mce.2011.07.041
   PubMed Web of Science ®Google Scholar
• Liddle, J., Bamborough, P., Barker, M. D., Campos, S., Chung, C.-W., Cousins, R. P. C., Faulder, P., Heathcote, M. L., Hobbs, H., Holmes, D. S., IoaNNou, C., Ramirez-Molina, C., Morse, M. A., Osborn, R., Payne, J. J., Pritchard, J. M., Rumsey, W. L., Tape, D. T., Vicentini, G., Whitworth, C., & Williamson, R. A. (2012). 4-Phenyl-7-azaindoles as potent, selective and bioavailable IKK2 inhibitors demonstrating good in vivo efficacy. Bioorganic & Medicinal Chemistry Letters, 22(16), 5222–5226. https://doi.org/10.1016/j.bmcl.2012.06.065
   PubMed Web of Science ®Google Scholar
• Lin, C.-G., Pan, C.-Y., & Kao, L.-S. (1996). Rab3A delayed catecholamine secretion from bovine adrenal chromaffin cells. Biochemical and Biophysical Research Communications, 221(3), 675–681. https://doi.org/10.1006/bbrc.1996.0655
   PubMed Web of Science ®Google Scholar
• Lobanov, M. Y., Bogatyreva, N. S., & Galzitskaya, O. V. (2008). Radius of gyration as an indicator of protein structure compactness. Molecular Biology, 42(4), 623–628. https://doi.org/10.1134/S0026893308040195
   Web of Science ®Google Scholar
• Martyna, G. J., Klein, M. L., & Tuckerman, M. (1992). Nosé–Hoover chains: The canonical ensemble via continuous dynamics. The Journal of Chemical Physics, 97(4), 2635–2643. https://doi.org/10.1063/1.463940
   Web of Science ®Google Scholar
• Masand, V. H., & Rastija, V. (2017). PyDescriptor: A new PyMOL plugin for calculating thousands of easily understandable molecular descriptors. Chemometrics and Intelligent Laboratory Systems, 169, 12–18. https://doi.org/10.1016/j.chemolab.2017.08.003
   Web of Science ®Google Scholar
• Masand, V. H., Patil, M. K., El-Sayed, N. N. E., Zaki, M. E., Almarhoon, Z., & Al-Hussain, S. A. (2021). Balanced QSAR analysis to identify the structural requirements of ABBV-075 (Mivebresib) analogues as bromodomain and extraterminal domain (BET) family bromodomain inhibitor. Journal of Molecular Structure, 1229, 129597. https://doi.org/10.1016/j.molstruc.2020.129597
   Web of Science ®Google Scholar
• McKinley, M. J., Albiston, A. L., Allen, A. M., Mathai, M. L., May, C. N., McAllen, R. M., Oldfield, B. J., Mendelsohn, F. A. O., & Chai, S. Y. (2003). The brain renin–angiotensin system: Location and physiological roles. The International Journal of Biochemistry & Cell Biology, 35(6), 901–918. https://doi.org/10.1016/s1357-2725(02)00306-0
   PubMed Web of Science ®Google Scholar
• Murphy, M. P., LeVine, H., & Lovell, M. A. (2010). Alzheimer’s disease and the amyloid-β peptide. Journal of Alzheimer’s Disease: JAD, 19(1), 311–323. https://doi.org/10.3233/JAD-2010-1221
   PubMed Web of Science ®Google Scholar
• Natesh, R., Schwager, S. L. U., Sturrock, E. D., & Acharya, K. R. (2003). Crystal structure of the human angiotensin-converting enzyme–lisinopril complex. Nature, 421(6922), 551–554. https://doi.org/10.1038/nature01370
   PubMed Web of Science ®Google Scholar
• O'Boyle, N. M., Banck, M., James, C. A., Morley, C., Vandermeersch, T., & Hutchison, G. R. (2011). Open Babel: An open chemical toolbox. Journal of Cheminformatics, 3(1). https://doi.org/10.1186/1758-2946-3-33
   Google Scholar
• Ocaranza, M. P., Godoy, I., Jalil, J. E., Varas, M., Collantes, P., Pinto, M., Roman, M., Ramirez, C., Copaja, M., Diaz-Araya, G., Castro, P., & Lavandero, S. (2006). Enalapril attenuates downregulation of angiotensin-converting enzyme 2 in the late phase of ventricular dysfunction in myocardial infarcted rat. Hypertension (Dallas, TX: 1979), 48(4), 572–578. https://doi.org/10.1161/01.HYP.0000237862.94083.45
   PubMed Web of Science ®Google Scholar
• Parida, P. K., Paul, D., & Chakravorty, D. (2020). The natural way forward: Molecular dynamics simulation analysis of phytochemicals from Indian medicinal plants as potential inhibitors of SARS‐CoV‐2 targets. Phytotherapy Research, 34(12), 3420–3433. https://doi.org/10.1002/ptr.6868
   PubMed Web of Science ®Google Scholar
• Paul, M., Poyan Mehr, A., & Kreutz, R. (2006). Physiology of local renin-angiotensin systems. Physiological Reviews, 86(3), 747–803. https://doi.org/10.1152/physrev.00036.2005
   PubMed Web of Science ®Google Scholar
• Priya, R., Sneha, P., Rivera Madrid, R., Doss, C. P., Singh, P., & Siva, R. (2017). Molecular modeling and dynamic simulation of arabidopsis thaliana carotenoid cleavage dioxygenase gene: A comparison with bixa orellana and crocus sativus. Journal of Cellular Biochemistry, 118(9), 2712–2721. https://doi.org/10.1002/jcb.25919
   PubMed Web of Science ®Google Scholar
• Rao, R. B., Fung, G., & Rosales, R. (2008). On the dangers of cross-validation. An experimental evaluation [Paper presentation]. Proceedings of the 2008 SIAM International Conference on Data Mining, p. 588–596. https://doi.org/10.1137/1.9781611972788.54
   Google Scholar
• Regulska, K., Stanisz, B., Regulski, M., & Murias, M. (2014). How to design a potent, specific, and stable angiotensin-converting enzyme inhibitor. Drug Discovery Today, 19(11), 1731–1743. https://doi.org/10.1016/j.drudis.2014.06.026
   PubMed Web of Science ®Google Scholar
• Reid, I. A. (1992). Interactions between ANG II, sympathetic nervous system, and baroreceptor reflexes in regulation of blood pressure. The American Journal of Physiology, 262(6 Pt 1), E763–E778. https://doi.org/10.1152/ajpendo.1992.262.6.E763
   PubMedGoogle Scholar
• Shapiro, R., Holmquist, B., & Riordan, J. F. (1983). Anion activation of angiotensin converting enzyme: Dependence on nature of substrate. Biochemistry, 22(16), 3850–3857. https://doi.org/10.1021/bi00285a021
   PubMed Web of Science ®Google Scholar
• Shivakumar, D., Williams, J., Wu, Y., Damm, W., Shelley, J., & SheRMan, W. (2010). Prediction of absolute solvation free energies using molecular dynamics free energy perturbation and the OPLS force field. Journal of Chemical Theory and Computation, 6(5), 1509–1519. https://doi.org/10.1021/ct900587b
   PubMed Web of Science ®Google Scholar
• Soler, M. J., Ye, M., Wysocki, J., William, J., Lloveras, J., & Batlle, D. (2009). Localization of ACE2 in the renal vasculature: Amplification by angiotensin II type 1 receptor blockade using telmisartan. American Journal of Physiology. Renal Physiology, 296(2), F398–F405. https://doi.org/10.1152/ajprenal.90488.2008
   PubMed Web of Science ®Google Scholar
• Soubrier, F., Alhenc-Gelas, F., Hubert, C., Allegrini, J., John, M., Tregear, G., & Corvol, P. (1988). Two putative active centers in human angiotensin I-converting enzyme revealed by molecular cloning. Proceedings of the National Academy of Sciences of the United States of America, 85(24), 9386–9390. https://doi.org/10.1073/pnas.85.24.9386
   PubMed Web of Science ®Google Scholar
• Sparks, M. A., Crowley, S. D., Gurley, S. B., et al. (2014). Classical renin‐angiotensin system in kidney physiology. Comprehensive Physiology, 1201–1228.
   PubMed Web of Science ®Google Scholar
• Sukumaran, V., Tsuchimochi, H., Tatsumi, E., Shirai, M., & Pearson, J. T. (2017). Azilsartan ameliorates diabetic cardiomyopathy in young db/db mice through the modulation of ACE-2/ANG 1–7/Mas receptor cascade. Biochemical Pharmacology, 144, 90–99. https://doi.org/10.1016/j.bcp.2017.07.022
   PubMed Web of Science ®Google Scholar
• Sukumaran, V., Veeraveedu, P. T., Gurusamy, N., Lakshmanan, A. P., Yamaguchi, K., Ma, M., Suzuki, K., Nagata, M., Takagi, R., KODama, M., & Watanabe, K. (2012). Olmesartan attenuates the development of heart failure after experimental autoimmune myocarditis in rats through the modulation of ANG 1–7 mas receptor. Molecular and Cellular Endocrinology, 351(2), 208–219. https://doi.org/10.1016/j.mce.2011.12.010
   PubMed Web of Science ®Google Scholar
• Sukumaran, V., Veeraveedu, P. T., Gurusamy, N., Yamaguchi, K., Lakshmanan, A. P., Ma, M., Suzuki, K., Kodama, M., & Watanabe, K. (2011). Cardioprotective effects of telmisartan against heart failure in rats induced by experimental autoimmune myocarditis through the modulation of angiotensin-converting enzyme-2/angiotensin 1-7/mas receptor axis. International Journal of Biological Sciences, 7(8), 1077–1092. https://doi.org/10.7150/ijbs.7.1077
   PubMed Web of Science ®Google Scholar
• Tian, M., Zhu, D., Xie, W., & Shi, J. (2012). Central angiotensin II-induced Alzheimer-like tau phosphorylation in normal rat brains. FEBS Letters, 586(20), 3737–3745. https://doi.org/10.1016/j.febslet.2012.09.004
   PubMed Web of Science ®Google Scholar
• Tipnis, S. R., Hooper, N. M., Hyde, R., Karran, E., Christie, G., & Turner, A. J. (2000). A human homolog of angiotensin-converting enzyme. The Journal of Biological Chemistry, 275(43), 33238–33243. https://doi.org/10.1074/jbc.M002615200
   PubMed Web of Science ®Google Scholar
• Toukmaji, A. Y., & Board, J. A. (1996). Ewald summation techniques in perspective: A survey. Computer Physics Communications, 95(2–3), 73–92. https://doi.org/10.1016/0010-4655(96)00016-1
   Web of Science ®Google Scholar
• Tropsha, A., Gramatica, P., & Gombar, V. K. (2003). The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models. QSAR & Combinatorial Science, 22(1), 69–77. https://doi.org/10.1002/qsar.200390007
   Google Scholar
• Vaduganathan, M., Vardeny, O., Michel, T., McMurray, J. J. V., Pfeffer, M. A., & Solomon, S. D. (2020). Renin–angiotensin–aldosterone system inhibitors in patients with covid-19. The New England Journal of Medicine, 382(17), 1653–1659. https://doi.org/10.1056/NEJMsr2005760
   PubMed Web of Science ®Google Scholar
• Vuille-dit-Bille, R. N., Camargo, S. M., Emmenegger, L., Sasse, T., Kummer, E., Jando, J., Hamie, Q. M., Meier, C. F., Hunziker, S., Forras-Kaufmann, Zs. o. fia., Kuyumcu, S., Fox, M., Schwizer, W., Fried, M., Lindenmeyer, M., Götze, O., & Verrey, F. (2015). Human intestine luminal ACE2 and amino acid transporter expression increased by ACE-inhibitors. Amino Acids, 47(4), 693–705. https://doi.org/10.1007/s00726-014-1889-6
   PubMed Web of Science ®Google Scholar
• Wang, F., & Zhou, B. (2020). Investigation of angiotensin-I-converting enzyme (ACE) inhibitory tri-peptides: A combination of 3D-QSAR and molecular docking simulations. RSC Advances, 10(59), 35811–35819. https://doi.org/10.1039/d0ra05119e
   PubMed Web of Science ®Google Scholar
• Wang, X., Wang, J., Lin, Y., Ding, Y., Wang, Y., Cheng, X., & Lin, Z. (2011). QSAR study on angiotensin-converting enzyme inhibitor oligopeptides based on a novel set of sequence information descriptors. Journal of Molecular Modeling, 17(7), 1599–1606. https://doi.org/10.1007/s00894-010-0862-x
   PubMed Web of Science ®Google Scholar
• Wu, S., Qi, W., Su, R., Li, T., Lu, D., & He, Z. (2014). CoMFA and CoMSIA analysis of ACE-inhibitory, antimicrobial and bitter-tasting peptides. European Journal of Medicinal Chemistry, 84, 100–106. https://doi.org/10.1016/j.ejmech.2014.07.015
   PubMed Web of Science ®Google Scholar
• Yim, H. E., & Yoo, K. H. (2008). Renin-angiotensin system - considerations for hypertension and kidney. Electrolyte & Blood Pressure, 6(1), 42. https://doi.org/10.5049/EBP.2008.6.1.42
   Google Scholar
• Zhong, J.-C., Ye, J.-Y., Jin, H.-Y., Yu, X., Yu, H.-M., Zhu, D.-L., Gao, P.-J., Huang, D.-Y., Shuster, M., Loibner, H., Guo, J.-M., Yu, X.-Y., Xiao, B.-X., Gong, Z.-H., Penninger, J. M., & Oudit, G. Y. (2011). Telmisartan attenuates aortic hypertrophy in hypertensive rats by the modulation of ACE2 and profilin-1 expression. Regulatory Peptides, 166(1–3), 90–97. https://doi.org/10.1016/j.regpep.2010.09.005
   PubMedGoogle Scholar
• Zhu, D., Shi, J., Zhang, Y., Wang, B., Liu, W., Chen, Z., & Tong, Q. (2011). Central angiotensin II stimulation promotes β amyloid production in sprague dawley rats. PLoS One, 6(1), e16037. https://doi.org/10.1371/journal.pone.0016037
   PubMed Web of Science ®Google Scholar