Insight into Jasminum sambac Molecular Docking Interaction with GCK related to Diabetes Mellitus

Ahmad Shobrun Jamil, Mochammad Rehan Alghifari

Abstract


Diabetes mellitus is one of non comunicable disease witrh high prevalencies in Indonesia. The aim of thie study are exploring the potential of J sambac phytochemical constituen for treating DM. The potential of J sambac as a DM therapy candidate was demonstrated through in silico analysis using several databases and computer aided drug discovery tools. The bioactive compounds analyzed were obtained from pubchem data, for the protein database taken from RSCB PDB, to predict or test ADME using SWISSADME and to analyze target proteins and metabolic pathways, biological activity and related diseases using Swiss prediction target prediction and string DB. Performing molecular docking using BIOAVIA Discovery Studio Visualizer version 4.5 and PyRx version 0.8. From the search results for the compounds contained in Jasminum sambacit was found that there were several active compounds contained in it and some of these compounds passed the ADME criteria, namely compounds (Z,Z,Z)-3,6,9-Dodecatrien -1-ol,( Z)-Jasmone, linalool, Nerolidol, (-)-alpha-Cadinol, Benzenemethanol, Benzaldehyde, Linalyl benzoate, 2,2,3,4-Tetramethylpentane. And an in-depth analysis was carried out regarding the bonds that occur and how these compounds bind to the Glucokynase enzymes found in humans and also how their potential is to become an inhibitor of diabetes mellitus. The GCK enzyme protein contained in J.sambac binds to compounds present in J.sambac such as Linalyl Benzoate and also Benzenemethanol, which may result in the bonding that can make these compounds into medicinal compounds for diabetes mellitus.


Keywords


J.sambac, Diabetes mellitus, GCK, linalyl benzoate, in silico

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References


Lathifah NL. HUBUNGAN DURASI PENYAKIT DAN KADAR GULA DARAH DENGAN KELUHAN SUBYEKTIF PENDERITA DIABETES MELITUS The Relationship between Duration Disease and Blood Glucose related to Subjective Compliance in Diabetes Mellitus. doi:10.20473/jbe.v5i2.2017.231-239

Roden M. Diabetes mellitus - Definition, Klassifikation und Diagnose. Wien Klin Wochenschr. 2012;124 Suppl 2(2):1-3. doi:10.1007/S00508-012-0269-Z/TABLES/2

Harreiter J, Roden M. [Diabetes mellitus-Definition, classification, diagnosis, screening and prevention (Update 2019)]. Wien Klin Wochenschr. 2019;131(Suppl 1):6-15. doi:10.1007/S00508-019-1450-4

Gaál Z, Balogh I. Monogenic Forms of Diabetes Mellitus. Exp Suppl. 2019;111:385-416. doi:10.1007/978-3-030-25905-1_18

Sengar N, Joshi A, Prasad SK, Hemalatha S. Anti-inflammatory, analgesic and anti-pyretic activities of standardized root extract of Jasminum sambac. J Ethnopharmacol. 2015;160:140-148. doi:10.1016/J.JEP.2014.11.039

Bidan AK, Al-Ali ZSA. Biomedical Evaluation of Biosynthesized Silver Nanoparticles by Jasminum Sambac (L.) Aiton Against Breast Cancer Cell Line, and Both Bacterial Strains Colonies. https://doi.org/101142/S0219581X22500429. 2022;21(6). doi:10.1142/S0219581X22500429

Khan IA, Hussain M, Munawar SH, et al. Jasminum sambac: A Potential Candidate for Drug Development to Cure Cardiovascular Ailments. Molecules. 2021;26(18). doi:10.3390/MOLECULES26185664

Gloyn AL. Glucokinase (GCK) mutations in hyper- and hypoglycemia: maturity-onset diabetes of the young, permanent neonatal diabetes, and hyperinsulinemia of infancy. Hum Mutat. 2003;22(5):353-362. doi:10.1002/HUMU.10277

HULÍN J, ŠKOPKOVÁ M, VALKOVIČOVÁ T, et al. Clinical implications of the glucokinase impaired function - GCK MODY today. Physiol Res. 2020;69(6):995-1011. doi:10.33549/PHYSIOLRES.934487

Osbak KK, Colclough K, Saint-Martin C, et al. Update on mutations in glucokinase (GCK), which cause maturity-onset diabetes of the young, permanent neonatal diabetes, and hyperinsulinemic hypoglycemia. Hum Mutat. 2009;30(11):1512-1526. doi:10.1002/HUMU.21110

Lepore C, Damaso E, Suazo V, Queiroz R, Junior RL, Moisés E. Molecular Changes in the Glucokinase Gene (GCK) Associated with the Diagnosis of Maturity Onset Diabetes of the Young (MODY) in Pregnant Women and Newborns. Curr Diabetes Rev. 2022;18(6). doi:10.2174/1573399817666210806110633

Khan IA, Hussain M, Munawar SH, et al. Jasminum sambac: A Potential Candidate for Drug Development to Cure Cardiovascular Ailments. Molecules. 2021;26(18). doi:10.3390/MOLECULES26185664

Pinzi L, Rastelli G. Molecular Docking: Shifting Paradigms in Drug Discovery. Int J Mol Sci. 2019;20(18). doi:10.3390/IJMS20184331

Stevens N, Allred K. Antidiabetic Potential of Volatile Cinnamon Oil: A Review and Exploration of Mechanisms Using In Silico Molecular Docking Simulations. Molecules. 2022;27(3). doi:10.3390/MOLECULES27030853




DOI: https://doi.org/10.24198/ijcb.v2i1.45616

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