Identification and screening of potential inhibitors obtained from Plumeria rubra L. compounds against type 2 diabetes mellitus

References

• Sharma, K., Kumar, S., Sultana, N., & Mir, S. (2018). Chemical constituents from the stem barks of Plumeria rubra L. Research Journal of Pharmacognosy, 5(3), 69–78. https://doi.org/10.22127/RJP.2018.64879
   Web of Science ®Google Scholar
• Abraham, M. J., Murtola, T., Schulz, R., Páll, S., Smith, J. C., Hess, B., & Lindahl, E. (2015). GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX, 1–2, 19–25. https://doi.org/10.1016/j.softx.2015.06.001
   Google Scholar
• Adamiak, D. A., Rypniewski, W. R., Milecki, J., & Adamiak, R. W. (2001). The 1.19 A X-ray structure of 2’-O-Me(CGCGCG)(2) duplex shows dehydrated RNA with 2-methyl-2,4-pentanediol in the minor groove. Nucleic Acids Research, 29(20), 4144–4153. https://doi.org/10.1093/nar/29.20.4144
   PubMed Web of Science ®Google Scholar
• Adeva-Andany, M. M., González-Lucán, M., Donapetry-García, C., Fernández-Fernández, C., & Ameneiros-Rodríguez, E. (2016). Glycogen metabolism in humans. BBA Clinical, 5, 85–100. https://doi.org/10.1016/j.bbacli.2016.02.001
   PubMed Web of Science ®Google Scholar
• Ayar, A., Aksahin, M., Mesci, S., Yazgan, B., Gül, M., & Yıldırım, T. (2022). Antioxidant, cytotoxic activity and pharmacokinetic studies by Swiss adme, Molinspiration, Osiris and DFT of PhTAD-substituted dihydropyrrole derivatives. Current Computer-Aided Drug Design, 18(1), 52–63. https://doi.org/10.2174/1573409917666210223105722
   PubMed Web of Science ®Google Scholar
• Azzam, A., Negim, K. M., & Aboul-Enein, E. S. (2022). ADME studies of TUG-770 (a GPR-40 inhibitor agonist) for the treatment of type 2 diabetes using SwissADME predictor: In silico study. Journal of Applied Pharmaceutical Science, 12(4), 159–169.
   Google Scholar
• Bailey, C. J., & Day, C. (2019). The future of new drugs for diabetes management. Diabetes Research and Clinical Practice, 155(107785), 107785. https://doi.org/10.1016/j.diabres.2019.107785
   PubMedGoogle Scholar
• Bakchi, B., Krishna, A. D., Sreecharan, E., Ganesh, V. B. J., Niharika, M., Maharshi, S., Puttagunta, S. B., Sigalapalli, D. K., Bhandare, R. R., & Shaik, A. B. (2022). An overview on applications of SwissADME web tool in the design and development of anticancer, antitubercular and antimicrobial agents: A medicinal chemist’s perspective. Journal of Molecular Structure, 1259(132712), 132712. https://doi.org/10.1016/j.molstruc.2022.132712
   Google Scholar
• Biftu, T., Scapin, G., Singh, S., Feng, D., Becker, J. W., Eiermann, G., He, H., Lyons, K., Patel, S., Petrov, A., Sinha-Roy, R., Zhang, B., Wu, J., Zhang, X., Doss, G. A., Thornberry, N. A., & Weber, A. E. (2007). Rational design of a novel, potent, and orally bioavailable cyclohexylamine DPP-4 inhibitor by application of molecular modeling and X-ray crystallography of sitagliptin. Bioorganic & Medicinal Chemistry Letters, 17(12), 3384–3387. https://doi.org/10.1016/j.bmcl.2007.03.095
   PubMed Web of Science ®Google Scholar
• Bihani, T. (2021). Plumeria rubra L.-A review on its ethnopharmacological, morphological, phytochemical, pharmacological and toxicological studies. Journal of Ethnopharmacology, 264, 113291. https://doi.org/10.1016/j.jep.2020.113291
   PubMed Web of Science ®Google Scholar
• Burley, S. K., Berman, H. M., Kleywegt, G. J., Markley, J. L., Nakamura, H., & Velankar, S. (2017). Protein Data Bank (PDB): The single global macromolecular structure archive. Methods in Molecular Biology (Clifton, N.J.), 1607, 627–641. https://doi.org/10.1007/978-1-4939-7000-1_26
   PubMedGoogle Scholar
• Chen, X., Li, H., Tian, L., Li, Q., Luo, J., & Zhang, Y. (2020). Analysis of the physicochemical properties of acaricides based on Lipinski’s Rule of Five. Journal of Computational Biology, 27(9), 1397–1406. https://doi.org/10.1089/cmb.2019.0323
   PubMed Web of Science ®Google Scholar
• Cherinka, B., Andrews, B. H., Sánchez-Gallego, J., Brownstein, J., Argudo-Fernández, M., Blanton, M., Bundy, K., Jones, A., Masters, K., Law, D. R., Rowlands, K., Weijmans, A.-M., Westfall, K., & Yan, R. (2019). Marvin: A tool kit for streamlined access and visualization of the SDSS-IV MaNGA data set. The Astronomical Journal, 158(2), 74. https://doi.org/10.3847/1538-3881/ab2634
   Web of Science ®Google Scholar
• Daina, A., Michielin, O., & Zoete, V. (2017). SwissADME: A free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Scientific Reports, 7, 42717. https://doi.org/10.1038/srep42717
   PubMed Web of Science ®Google Scholar
• Dallakyan, S., & Olson, A. J. (2015). Small-molecule library screening by docking with PyRx. Methods in Molecular Biology (Clifton, N.J.), 1263, 243–250. https://doi.org/10.1007/978-1-4939-2269-7_19
   PubMedGoogle Scholar
• Dalsgaard, N. B., Gasbjerg, L. S., Hansen, L. S., Hansen, N. L., Stensen, S., Hartmann, B., Rehfeld, J. F., Holst, J. J., Vilsbøll, T., & Knop, F. K. (2021). The role of GLP-1 in the postprandial effects of acarbose in type 2 diabetes. European Journal of Endocrinology, 184(3), 383–394. https://doi.org/10.1530/EJE-20-1121
   PubMed Web of Science ®Google Scholar
• Del Prato, S., & Pulizzi, N. (2006). The place of sulfonylureas in the therapy for type 2 diabetes mellitus. Metabolism: clinical and Experimental, 55(5 Suppl 1), S20–S7. https://doi.org/10.1016/j.metabol.2006.02.003
   PubMed Web of Science ®Google Scholar
• Dovramadjiev, T. (2016). Molecular modeling and creating 3d models of chemical compounds in blender software using the resources of chemspider and open babel. Science. Business. Society, 1(6), 6–7.
   Google Scholar
• Fletcher, B., Gulanick, M., & Lamendola, C. (2002). Risk factors for type 2 diabetes mellitus. The Journal of Cardiovascular Nursing, 16(2), 17–23. https://doi.org/10.1097/00005082-200201000-00003
   PubMedGoogle Scholar
• Forli, S., Huey, R., Pique, M. E., Sanner, M. F., Goodsell, D. S., & Olson, A. J. (2016). Computational protein-ligand docking and virtual drug screening with the AutoDock suite. Nature Protocols, 11(5), 905–919. https://doi.org/10.1038/nprot.2016.051
   PubMed Web of Science ®Google Scholar
• Habauzit, D., Lemée, P., Botana, L. M., & Fessard, V. (2022). Toxicity predictions for mycotoxins: A combined in silico approach on enniatin-like cluster. Exposure and Health, https://doi.org/10.1007/s12403-022-00492-2
   Web of Science ®Google Scholar
• Imrana, M., & Asif, M. (2020). Morphological, ethnobotanical, Pharmacognostical and pharmacological studies on the medicinal plant Plumeria alba linn.(apocynaceae). Arabian Journal of Medicinal and Aromatic Plants, 6(1), 54–84. https://doi.org/10.48347/IMIST.PRSM/ajmap-v6i1.20372
   Google Scholar
• Jaghoori, M. M., Bleijlevens, B., & Olabarriaga, S. D. (2016). 1001 Ways to run AutoDock Vina for virtual screening. Journal of Computer-Aided Molecular Design, 30(3), 237–249. https://doi.org/10.1007/s10822-016-9900-9
   PubMed Web of Science ®Google Scholar
• Jang, J. Y., Bae, H., Lee, Y. J., Choi, Y. I., Kim, H.-J., Park, S. B., Suh, S. W., Kim, S. W., & Han, B. W. (2018). Structural basis for the enhanced anti-diabetic efficacy of lobeglitazone on PPARγ. Scientific Reports, 8(1), 31. https://doi.org/10.1038/s41598-017-18274-1
   PubMedGoogle Scholar
• Jejurikar, B. L., & Rohane, S. H. (2021). Drug designing in discovery studio. Asian J Res Chem, 14(2), 135–138.
   Google Scholar
• Karásek, D. (2020). Pioglitazone. Vnitrni Lekarstvi, 66(2), 121–125. https://doi.org/10.36290/vnl.2020.020
   PubMedGoogle Scholar
• Kim, S., Chen, J., Cheng, T., Gindulyte, A., He, J., He, S., Li, Q., Shoemaker, B. A., Thiessen, P. A., Yu, B., Zaslavsky, L., Zhang, J., & Bolton, E. E. (2019). PubChem 2019 update: Improved access to chemical data. Nucleic Acids Research, 47(D1), D1102–D1109. https://doi.org/10.1093/nar/gky1033
   PubMed Web of Science ®Google Scholar
• Kooti, W., Farokhipour, M., Asadzadeh, Z., Ashtary-Larky, D., & Asadi-Samani, M. (2016). The role of medicinal plants in the treatment of diabetes: A systematic review. Electronic Physician, 8(1), 1832–1842. https://doi.org/10.19082/1832
   PubMedGoogle Scholar
• Laxmi, K. (2021). Antiepileptic drug phenobarbital: A chemsketch study. In New innovations in chemistry and biochemistry (vol. 1, pp. 26–36). Book Publisher International (a part of SCIENCEDOMAIN International).
   Google Scholar
• Lebovitz, H. E. (2019). Thiazolidinediones: The forgotten diabetes medications. Current Diabetes Reports, 19(12), 151. https://doi.org/10.1007/s11892-019-1270-y
   PubMed Web of Science ®Google Scholar
• López-Blanco, J. R., Aliaga, J. I., Quintana-Ortí, E. S., & Chacón, P. (2014). iMODS: internal coordinates normal mode analysis server. Nucleic Acids Research, 42(Web Server issue), W271–6. https://doi.org/10.1093/nar/gku339
   PubMed Web of Science ®Google Scholar
• Mechchate, H., Es-Safi, I., Bourhia, M., Kyrylchuk, A., El Moussaoui, A., Conte, R., Ullah, R., Ezzeldin, E., Mostafa, G. A., Grafov, A., Bekkari, H., & Bousta, D. (2020). In-vivo antidiabetic activity and in-silico mode of action of LC/MS-MS identified flavonoids in oleaster leaves. Molecules (Basel, Switzerland), 25(21), 5073. https://doi.org/10.3390/molecules25215073
   PubMed Web of Science ®Google Scholar
• Montaigne, D., Butruille, L., & Staels, B. (2021). PPAR control of metabolism and cardiovascular functions. Nature Reviews. Cardiology, 18(12), 809–823. https://doi.org/10.1038/s41569-021-00569-6
   PubMed Web of Science ®Google Scholar
• Murea, M., Ma, L., & Freedman, B. I. (2012). Genetic and environmental factors associated with type 2 diabetes and diabetic vascular complications. The Review of Diabetic Studies, 9(1), 6–22. https://doi.org/10.1900/RDS.2012.9.6
   PubMedGoogle Scholar
• Nie, J.-M., & Li, H.-F. (2017). Metformin in combination with rosiglitazone contribute to the increased serum adiponectin levels in people with type 2 diabetes mellitus. Experimental and Therapeutic Medicine, 14(3), 2521–2526. https://doi.org/10.3892/etm.2017.4823
   PubMed Web of Science ®Google Scholar
• Padhi, S., Nayak, A. K., & Behera, A. (2020). Type II diabetes mellitus: A review on recent drug based therapeutics. Biomedicine & Pharmacotherapy = Biomedecine & Pharmacotherapie, 131(110708), 110708. https://doi.org/10.1016/j.biopha.2020.110708
   PubMedGoogle Scholar
• Peng, Y., Chen, S.-H., Liu, X.-N., & Sun, Q.-Y. (2019). Efficacy of different antidiabetic drugs based on metformin in the treatment of type 2 diabetes mellitus: A network meta-analysis involving eight eligible randomized-controlled trials: PENG et al. Journal of Cellular Physiology, 234(3), 2795–2806. https://doi.org/10.1002/jcp.27097
   PubMed Web of Science ®Google Scholar
• Röhrborn, D., Wronkowitz, N., & Eckel, J. (2015). DPP4 in diabetes. Frontiers in Immunology, 6, 386. https://doi.org/10.3389/fimmu.2015.00386
   PubMed Web of Science ®Google Scholar
• Roig-Zamboni, V., Cobucci-Ponzano, B., Iacono, R., Ferrara, M. C., Germany, S., Bourne, Y., Parenti, G., Moracci, M., & Sulzenbacher, G. (2017). Structure of human lysosomal acid α-glucosidase–a guide for the treatment of Pompe disease. Nature Communications, 8(1), 1111. https://doi.org/10.1038/s41467-017-01263-3
   PubMedGoogle Scholar
• Schüttelkopf, A. W., & van Aalten, D. M. F. (2004). PRODRG: A tool for high-throughput crystallography of protein-ligand complexes. Acta Crystallographica. Section D, Biological Crystallography, 60(Pt 8), 1355–1363. https://doi.org/10.1107/S0907444904011679
   PubMedGoogle Scholar
• Soumyanath, A. (2018). Review of plants with anti-diabetes mellitus properties plants with anti-diabetes mellitus properties. Journal of Natural Products, 81(8), 1916–1916. https://doi.org/10.1021/acs.jnatprod.8b00457
   Google Scholar
• Spyrakis, F., Benedetti, P., Decherchi, S., Rocchia, W., Cavalli, A., Alcaro, S., Ortuso, F., Baroni, M., & Cruciani, G. (2015). A pipeline to enhance ligand virtual screening: Integrating molecular dynamics and fingerprints for ligand and proteins. Journal of Chemical Information and Modeling, 55(10), 2256–2274. https://doi.org/10.1021/acs.jcim.5b00169
   PubMed Web of Science ®Google Scholar
• Tamborlane, W. V., Barrientos-Pérez, M., Fainberg, U., Frimer-Larsen, H., Hafez, M., Hale, P. M., Jalaludin, M. Y., Kovarenko, M., Libman, I., Lynch, J. L., Rao, P., Shehadeh, N., Turan, S., Weghuber, D., & Barrett, T. (2019). Liraglutide in children and adolescents with type 2 diabetes. The New England Journal of Medicine, 381(7), 637–646. https://doi.org/10.1056/NEJMoa1903822
   PubMed Web of Science ®Google Scholar
• Underwood, C. R., Garibay, P., Knudsen, L. B., Hastrup, S., Peters, G. H., Rudolph, R., & Reedtz-Runge, S. (2010). Crystal structure of glucagon-like peptide-1 in complex with the extracellular domain of the glucagon-like peptide-1 receptor. The Journal of Biological Chemistry, 285(1), 723–730. https://doi.org/10.1074/jbc.M109.033829
   PubMed Web of Science ®Google Scholar
• Waterhouse, A., Bertoni, M., Bienert, S., Studer, G., Tauriello, G., Gumienny, R., Heer, F. T., de Beer, T. A. P., Rempfer, C., Bordoli, L., Lepore, R., & Schwede, T. (2018). SWISS-MODEL: Homology modeling of protein structures and complexes. Nucleic Acids Research, 46(W1), W296–W303. https://doi.org/10.1093/nar/gky427
   PubMed Web of Science ®Google Scholar
• Xiong, G., Wu, Z., Yi, J., Fu, L., Yang, Z., Hsieh, C., Yin, M., Zeng, X., Wu, C., Lu, A., Chen, X., Hou, T., & Cao, D. (2021). ADMETlab 2.0: An integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic Acids Research, 49(W1), W5–W14. https://doi.org/10.1093/nar/gkab255
   PubMed Web of Science ®Google Scholar
• Xu, B., Xing, A., & Li, S. (2022). The forgotten type 2 diabetes mellitus medicine: Rosiglitazone. Diabetology International, 13(1), 49–65. https://doi.org/10.1007/s13340-021-00519-0
   PubMed Web of Science ®Google Scholar
• Yadav, A. V., & Undale, V. R. (2017). Antidiabetic effect of Plumeria rubra linn. in streptozotocin induced diabetic rats. International Journal of Pharmaceutical Sciences and Research, 8(4).
   Web of Science ®Google Scholar
• Yoshikawa, N., & Hutchison, G. R. (2019). Fast, efficient fragment-based coordinate generation for Open Babel. Journal of Cheminformatics, 11(1), 49. https://doi.org/10.1186/s13321-019-0372-5
   PubMed Web of Science ®Google Scholar
• Zhou, Y., Guo, Z., Yan, W., & Wang, W. (2018). Cardiovascular effects of sitagliptin-An anti-diabetes medicine. Clinical and Experimental Pharmacology & Physiology, 45(7), 628–635. https://doi.org/10.1111/1440-1681.12953
   PubMed Web of Science ®Google Scholar
• Zhu, Q., Tong, Y., Wu, T., Li, J., & Tong, N. (2013). Comparison of the hypoglycemic effect of acarbose monotherapy in patients with type 2 diabetes mellitus consuming an Eastern or Western diet: a systematic meta-analysis. Clinical Therapeutics, 35(6), 880–899. https://doi.org/10.1016/j.clinthera.2013.03.020
   PubMed Web of Science ®Google Scholar