Computational Screening of Rheum palmatum Phytochemicals as Potential Anti-Diabetes Agent via Sodium-Glucose Transport Protein 2 Inhibition
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Abstract
Diabetes mellitus is a debilitating condition that affects people all over the world. Diabetes mellitus can be brought on by a number of different factors, the most common of which include being overweight and leading an unhealthy lifestyle. There have been a number of attempts made to cure diabetes, however these therapies are not precise and can cause adverse reactions. The quest for novel pharmaceuticals derived from plants with therapeutic properties is something that really has to be done in order to cut down on the use of synthetic drugs and the negative consequences that come along with them. In light of this, the purpose of this research was to investigate the potential of the bioactive molecules of Rheum palmatum to serve as an anti-diabetic therapeutic candidate by inhibiting Sodium Glucose Transport Protein 2. Computational prediction consisting of protein and ligand optimization, molecular docking, and visualization was applied in this study. The generation of therapeutic candidates from the bioactive chemicals in R. palmatum showed promise based on computational analysis. In comparison to the control medication, the physcion8-glucoside, laccaic acid, chrysophanol, rhein, and aloe emodin showed reduced binding affinity scores. When compared to the standard anti-diabetic medicine, the binding location and other physicochemical parameters following molecular docking produced excellent and competitive results.
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References
International Diabetes Federation. IDF diabetes atlas in International Diabetes Federation, 1–144, Brussels, Belgium, 7th edition; 2013: http://wwwdiabetesatlas.org.
Kotwas, A, Karakiewicz B, Zabielska P, Wieder-Huszla S. Epidemiological factors for type 2 diabetes mellitus: evidence from the Global Burden of Disease. Arch Public Health. 2021; 79(1): 110.
American Diabetes Association. Standards of medical care in diabetes 2013. Diabetes Care. 2013; 36(1): 11-66.
Ladher N, Hinton R, Veitch E. Challenges of obesity and type 2 diabetes require more attention to food environment. BMJ. 2023; 9(383): 2269.
Ojczyńska A. Use of aggregated parameters of lack of health in the assessment of the effect of selected diseases and disabilities on the health status of Polish population. Studia Ekonomiczne – Zeszyty Naukowe Uniwersytetu Ekonomicznego w Katowicach. 2017; 309: 169–78.
Harikrishnan S, Jeemon P, Mini GK, Thankappan KR, Sylaja P. GBD 2017 Causes of Death Collaborators. Global, regional, and national age-sex-specific mortality for 282 causes of death in 195 countries and territories, 1980-2017: a systematic analysis for the Global Burden of Disease Study 2017. The Lancet. 2018; 392(10159); 1736-1788.
Alam S, Sarker MMR, Sultana TN, Chowdhury MNR, Rashid MA. Antidiabetic phytochemicals from medicinal plants: Prospective candidates for new drug discovery and development. Front Endocrinol. 2022: 13; 800714.
Esser N, Legrand-Poels S, Piette J. Inflammation as a link between obesity, metabolic syndrome and type 2 diabetes. Diabetes Res Clin Pract. 2014; 105(2): 141– 50.
Sindhu S, Ahmad R. Metabolic inflammation and cellular immunity. Cells. 2023; 12(12): 1615.
Venkatasamy VV, Pericherla S, Manthuruthil S. Effect of physical activity on insulin resistance, inflammation and oxidative stress in diabetes mellitus. J Clin Diagn Res. 2013; 7(8): 1764.
Al-Maskari F, El-Sadig M, Nagelkerke N. Assessment of the direct medical costs of diabetes mellitus and its complications in the United Arab Emirates. BMC Public Health. 2010; 10: 679.
Al Slail FY, Abid O, Assiri AM, Memish ZA. Cardiovascular risk profiles of adults with type-2 diabetes treated at urban hospitals in Riyadh, Saudi Arabia. J Epidemiol Glob Health. 2016; 6: 29–36.
Hashim MJ, Mustafa H, Ali H. Knowledge of diabetes among patients in the United Arab Emirates and trends since 2001: A study using the Michigan Diabetes Knowledge Test. East Mediterr Health J. 2017; 22: 742–8.
Khan MAB, Hashim MJ, King JK, Govender RD. Epidemiology of type 2 diabetes - global burden of disease and forecasted trends. J Epidemiol Glob Health. 2020; 10(1): 107-111.
Inzucchi SE, Bergenstal RM, Buse JB. Management of hyperglycemia in type 2 diabetes, 2015: A patient-centered approach: update to a position statement of the American Diabetes Association and the European Association for the Study of Diabetes. Diabetes Care. 2015; 38: 140– 149.
Handelsman Y, Bloomgarden ZT, Grunberger G. American association of clinical endocrinologists and American college of endocrinology – clinical practice guidelines for developing a diabetes mellitus comprehensive care plan – 2015. Endocr Pract, 2015; 21(1): 1–87.
Shah N, Abdalla MA, Deshmukh H. Therapeutics for type-2 diabetes mellitus: A glance at the recent inclusions and novel agents under development for use in clinical practice. Ther Adv Endocrinol Metab. 2021;
: 1-30.
Sano R, Shinozaki Y, Ohta T. Sodiumglucose cotransporters: Functional properties and pharmaceutical potential. J Diabetes Investig. 2020; 11(4): 770-782.
Plosker GL. Canagliflozin: A review of its use in patients with type 2 diabetes mellitus. Drugs. 2014; 74(7): 807-24.
Lytvyn Y, Bjornstad P, Udell JA, Lovshin JA. Sodium glucose cotransporter-2 inhibition in heart failure: Potential mechanisms, clinical applications, and summary of clinical trials. Circulation. 2017: 136(17); 1643-1658.
Padda IS, Mahtani AU, Parmar M. Sodiumglucose transport protein 2 (SGLT2) inhibitors. StatPearls Publishing, 2022.
Li GQ, Kam A, Wong KH. Herbal medicines for the management of diabetes. In: Diabetes: An old disease, a new insight, advances in experimental medicine and biology. New York, Springer, 2013; 396– 413.
Putra WE, Rifa'i M. Hematopoiesis activity of Sambucus javanica on chloramphenicolinduced aplastic anemia mouse model. Nat Prod Sci. 2019; 25(1): 59-63.
Putra WE, Rifa’i M. Assessing the immunomodulatory activity of ethanol extract of Sambucus javanica berries and leaves in chloramphenicol-induced aplastic anemia mouse model. Trop. Life Sci. Res. 2020; 31(2): 175–185.
Putra WE, Agusinta AK, Ashar MSAA, Manullang VA, Rifa'i M. Immunomodulatory and ameliorative effect of Citrus limon extract on DMBA‐induced breast cancer in mouse. Karbala Int. J. Mod. Sci. 2023; 9(2): 1-14.
Rahayu S, Rifa'i M, Qosimah D, Widyarti D, Lestari ND, Jatmiko YD, Putra WE, Tsuboi H. Benefits of Coriandrum sativum L. seed extract in maintaining immunocompetent cell homeostasis. Sains Malays. 2022; 51(8): 2425-2434.
Kim J, Giovannucci E. Healthful plantbased diet and incidence of type 2 diabetes in Asian Population. Nutrients. 2022; 14(15): 3078.
Liudvytska O, Kolodziejczyk-Czepas J. A review on rhubarb-derived substances as modulators of cardiovascular risk factors-a special emphasis on anti-obesity action. Nutrients. 2022; 14(10): 2053.
Cheng FR, Cui HX, Fang JL. Ameliorative effect and mechanism of the purified anthraquinone-glycoside preparation from Rheum Palmatum L. on type 2 diabetesmellitus. Molecules. 2019; 24: 1454.
Cao YJ, Pu ZJ, Tang YP, Shen J, Chen YY, Kang A, Zhou GS, Duan JA. Advances in bio-active constituents, pharmacology and clinical applications of rhubarb. Chin Med. 2017; 12: 36.
Dhillon S. Dapagliflozin: A review in type 2 diabetes. Drugs. 2019; 79(10): 1135-1146.
Filippatos TD, Liberopoulos EN, Elisaf MS. Dapagliflozin in patients with type 2 diabetes mellitus. Ther Adv Endocrinol Metab. 2015; 6(1): 29-41.
Putra WE. In silico study demonstrates multiple bioactive compounds of sambucus plant promote death cell signaling pathway via fas receptor. FTSTJ. 2018; 3(2): 682-685.
Hidayatullah A, Putra WE, Sustiprijatno, Permatasari GW, Salma WO, Widiastuti D, Susanto H, Muchtaromah B, Sari DRT, Ningsih FN, Heikal MF, Yusuf AMR, Arizona AS. In silico targeting DENV2's prefusion envelope protein by several natural products' bioactive compounds. CMUJ. Nat. Sci. 2021; 20(3): 1-20.
Hidayatullah A, Putra WE, Sustiprijatno, Rifa’i M, Heikal MF, Widiastuti D. Determining the molecular interactions of natural inhibitors with the HPV-16 E6 oncoprotein by docking and dynamics simulation studies. Braz Arch Biol Technol. 2024; 67(1): 1-9.
Hidayatullah A, Putra WE, Rifa'i M, Sustiprijatno, Heikal MF, Widiastuti D, Permatasari GW, Susanto H, Shuib AS. Molecular docking and molecular dynamic study of multiple medicinal plants’ bioactive compounds as human papillomavirus type 16 E5 protein inhibitor. Kuwait J. Sci. 2023; 50: 1-14.
Hidayatullah A, Putra WE, Rifa’i M, Sustiprijatno, Widiastuti D, Heikal MF, Susanto H, Salma WO. Molecular docking and dynamics simulation studies to predict multiple medicinal plants’ bioactive compounds interaction and its behavior on the surface of DENV-2 E protein. Karbala Int. J. Mod. Sci. 2022; 8(3): 531-542.
Hidayatullah A, Putra WE, Sustiprijatno, Rifa’i M, Widiastuti D, Heikal MF, Permatasari GW. Concatenation of molecular docking and dynamics simulation of human papillomavirus type 16 E7 oncoprotein targeted ligands: In quest of cervical cancer's treatment. An.Acad. Bras. Cienc. 2023; 95: 1-16.
Pires DE, Blundell TL, Ascher DB. pkCSM:Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures. J Med Chem. 2015; 58(9): 4066-72.
Hidayatullah A, Putra WE, Sustiprijatno,Widiastuti D, Salma WO, Heikal MF. Molecular docking and molecular dynamics simulation - based identification of natural inhibitors against druggable human papilloma virus type 16 target. Trends Sci. 2023; 20(4): 1-12.
Putra WE, Salma WO, Rifa’i M. Antiinflammatory activity of Sambucus plant bioactive compounds against TNF-α and TRAIL as solution to overcome inflammation associated diseases: The insight from bioinformatics study. Nat Prod Sci. 2019; 25(3): 215-221.
Gurung AB, Bhattacharjee A, Ali MA. Exploring the physicochemical profile and the binding patterns of selected novel anticancer Himalayan plant derived active compounds with macromolecular targets. Inform. Med. Unlocked. 2016; 5: 1-14.
Kostal J. Chapter four - Computational chemistry in predictive toxicology: Status quo et quo vadis? Adv. Mol. Toxicol. 2016; 10: 139-186.
Chen D, Oezguen N, Urvil P, Ferguson C, Dann SM, Savidge TC. Regulation of protein-ligand binding affinity by hydrogen bond pairing, Sci Adv. 2016; 2(3): e1501240.
Cerda-Kipper AS. Radioimmunoassay and enzyme-linked immunosorbent assay. Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. 2019; 2019: 55-75.
Kawai S, Foster AS, Björkman T, Nowakowska S. Van der Waals interactions and the limits of isolated atom models at interfaces. Nat Commun. 2016; 7: 11559.
Madhusudan MK, Mahalakshmi R. Implications of aromatic-aromatic interactions: From protein structures to peptide models. Protein Sci. 2015; 24(12): 1920-33.