In Silico Molecular Docking Analysis of Selected Natural Biomolecules on Nitric Oxide Synthase http://www.doi.org/10.26538/tjnpr/v7i11.34
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Abstract
Molecular docking has become essential for discovering new drugs from Natural Biomolecules. Nitric Oxide, one of the paracrine hormones, is produced by a set of NO synthases (NOSs) from the precursor L-arginine. Neuronal (nNOS), Inducible (iNOS), and Endothelial (eNOS) NO synthases are three different types of NOS. In this research, current study examined the molecular docking studies of selected biomolecules such as Rutin, Hesperidin, Morin, Luteolin, kaempferol, Myricetin, Apigenin, Curcumin, Cyanidin, quercetin, and Naringenin on Nitric Oxide Synthase. Docking Software (Discovery Studio 2.1, Docking algorithm-Libdock) to analyze the structure and prediction of selected natural biomolecules binding affinity for the targeted nitric oxide syntheses (NOS's) using Homology Modelling such as Primary structure analysis, secondary structure prediction, swiss model – 3D structure prediction, Model validation - PROCHECK, Ramachandran Plot analysis, Verify 3d, PROSA. The docking studies revealed the binding affinity of Rutin with the target protein Endothelial NOS and Neuronal NOS. Hesperidin shows affinity with Inducible NOS. Curcumin also showed high binding affinity with Neuronal and Inducible NOS. According to the findings, the natural biomolecules Rutin, Hesperidin, and Curcumin may be potential targets of nitric oxide synthase, a target for diabetic nephropathy, and exploited as a therapeutic option to evaluate experimentally via cell line research and in vivo studies to ensure its future viability.
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References
Chen T, Shu X, Zhou H, Beckford FA, Misir M. Algorithm selection for protein–ligand docking: strategies and analysis on ACE. Sci Rep. 2023;13(1).
Mooers BHM. Shortcuts for faster image creation in PyMOL. Protein Sci. 2020;29(1):268–76.
Paul A, Adnan M, Majumder M, Kar N, Meem M, Rahman MS. Anthelmintic activity of Piper sylvaticum Roxb. (family: Piperaceae): In vitro and in silico studies. Clin Phyto sci. 2018;4(1).
Abdulfatai U, Uzairu A, Uba S. Quantitative structure-activity relationship and molecular docking studies of a series of quinazolinonyl analogues as inhibitors of gamma amino butyric acid aminotransferase. J Adv Res. 2017;8(1):33–43.
Tsutsui M, Shimokawa H, Otsuji Y, Ueta Y, Sasaguri Y, Yanagihara N. Nitric oxide synthases and cardiovascular diseases insights from genetically modified mice: Insights from genetically modified mice. Circ J. 2009;73(6):986–93.
Xavier AM, Isowa N, Cai L, Dziak E, Opas M, McRitchie DI. Tumor necrosis factor- α mediates lipopolysaccharide-induced macrophage inflammatory protein-2 release from alveolar epithelial cells: Autoregulation in host defense. Am J Respir Cell Mol Biol. 1999;21(4):510–20.
Chatterjee A, Catravas JD. Endothelial nitric oxide (NO) and its pathophysiologic regulation. Vascul Pharmacol. 2008;49(4–6):134–40.
Hwang HJ, Kim N, Herman AB, Gorospe M, Lee J-S. Factors and pathways modulating endothelial cell senescence in vascular aging. Int J Mol Sci. 2022;23(17):10135.
Liao W, Ye T, Liu H. Prognostic value of inducible nitric oxide synthase (iNOS) in human cancer: A systematic review and meta-analysis. Biomed Res Int. 2019; 2019:1–9
Schittek B. The multiple facets of dermcidin in cell survival and host defense. J Innate Immun. 2012;4(4):349-60.
Valiatti FB, Crispim D, Benfica C, Valiatti BB, Kramer CK, Canani LH. Papel do fator de crescimento vascular endotelial na angiogênese e na retinopatia diabética. Arq Bras Endocrinol Metabol. 2011;55(2):106–13.
Hall JE. Renal dysfunction, rather than nonrenal vascular dysfunction, mediates salt-induced hypertension. Circ. 2016;133(9):894–906.
Harrison-Bernard LM. The renal renin-angiotensin system. Adv Physiol Educ. 2009;33(4):270–4.
Zanatta CM, Canani LH, Silveiro SP, Burttet L, Nabinger G, Gross JL. Endothelin system function in diabetic nephropathy. Arq Bras Endocrinol Metabol. 2008;52(4):581–8.
Ulmer JB, Sztein MB. Promising cutting-edge technologies and tools to accelerate the discovery and development of new vaccines. Curr Opin Immunol. 2011;23(3):374–6.
Nadia MA, Zulkarnain AK, Sulaiman TNS. Determination of Photoprotective Capacity of Topical Gel Formulations Containing Bioactive Compound Rutin and Evaluation of Physicochemical Stability. Trop. J. Nat. Prod. Res. 2023;7(9):3923–3931
Sukkasem N, Chatuphonprasert W, Jarukamjorn K. Hesperidin and Myricetin Attenuated Non-Alcoholic Fatty Liver Disease (NAFLD) in HepG2 Cells. Trop. J. Nat. Prod. Res. 2020;4(10):739–747.
Amarendranath Choudhury, Indrajeet Chakraborty, Tuhin Subhra Banerjee, Dhilleswara Rao Vana and Dattatreya Adapa. Efficacy of Morin as a Potential Therapeutic Phytocomponent: Insights into the Mechanism of Action. Int. J. Res. Med. Health Sci. 2017;6(11):175–94.
Velmurugan BK, Lin J-T, Mahalakshmi B, Chuang Y-C, Lin C-C, Lo Y-S. Luteolin-7-O-glucoside inhibits oral cancer cell migration and invasion by regulating matrix metalloproteinase-2 expression and extracellular signal-regulated kinase pathway. Bio mol. 2020;10(4):502.
Imran M, Salehi B, Sharifi-Rad J, Aslam Gondal T, Saeed F, Imran A. Kaempferol: A key emphasis to its anticancer potential. Mol. 2019;24(12):2277.
Sultana S, Ali M, Rais I. Isolation of Apigenin Derivatives from the Leaves of Chorisia speciosa, Cordia dichotoma, Mentha piperita and Roots of Pluchea lanceolata. Trop. J. Nat. Prod. Res. 2017;1(6):244–250.
Abd-Alqader, S. M., Zearah, S. A., & Al-Assadi, I. J. Effect of Curcumin (Standard and Supplement) with Zinc on Reproductive Hormones in Polycystic Ovary Syndrome (PCOS) Rats. Trop. J. Nat. Prod. Res. 2023;7(4): 2701–2707.
Posadino AM, Giordo R, Ramli I, Zayed H, Nasrallah GK, Wehbe Z. An updated overview of cyanidins for chemoprevention and cancer therapy. Biomed Pharmacother. 2023;163(114783):114783.
Phattanaphakdee W, Ditipaeng C, Uttayarat P, Thongnopkoon T, Athikomkulchai S, Chittasupho C. Development and Validation of HPLC Method for Determination of Quercetin in Hydrogel Transdermal Patches Loaded with Red Onion Peel Extract. Trop. J. Nat. Prod. Res. 2022; 6(8):1210–1214.
Rashmi R, Bojan Magesh S, Mohanram Ramkumar K, Suryanarayanan S, Venkata SubbaRao M. Antioxidant potential of naringenin helps to protect liver tissue from streptozotocin-induced damage. Rep Biochem Mol Biol. 2018;7(1):76–84.