References
- Alqahtani, A. S., Hidayathulla, S., Rehman, M. T., ElGamal, A. A., Al-Massarani, S., Razmovski-Naumovski, V., Alqahtani, M. S., El Dib, R. A., & AlAjmi, M. F. (2019). Alpha-Amylase and alpha-glucosidase enzyme inhibition and antioxidant potential of 3-Oxolupenal and Katononic Acid Isolated from Nuxia oppositifolia. Biomolecules, 10(1), 61. https://doi.org/https://doi.org/10.3390/biom10010061
- Barua, J., Sany, M. A., Barua, L., Hossen, M., Absar, N., Hossain, Z., Begum, H., SahidaAkther, N. A., & Akther, S. (2019). Insilico molecular docking of some isolated selected compounds of phoenix sylvestris (L.) against diabetes. Biomedical Journal of Scientific & Technical Research, 16(2), 11883–6.
- Baynes, H. W. (2015). Classification, pathophysiology, diagnosis and management of diabetes mellitus. J Diabetes Metab, 6(5), 1–9.
- 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/https://doi.org/10.1038/srep42717
- David, T. I., Okonkwo, D. C., Adelakun, N. S., & Omotuyi, O. I. (2019). Automated QSAR and docking study of phyto-ligands of chromolaena odorata as inhibitor of bacteria beta-lactamase enzyme. Journal of Biological Engineering Research and Review, 6, 32–42.
- Deshmukh, C. D., & Jain, A. (2015). Diabetes mellitus: A review. International Journal of Pure Application of Bioscience, 3(3), 224–230.
- Dixon, S. L., Duan, J., Smith, E., Von Bargen, C. D., Sherman, W., & Repasky, M. P. (2016). AutoQSAR: An automated machine learning tool for best-practice quantitative structure-activity relationship modeling. Future Medicinal Chemistry, 8(15), 1825–1839. https://doi.org/https://doi.org/10.4155/fmc-2016-0093
- Dixon, S. L., Smondyrev, A. M., Knoll, E. H., Rao, S. N., Shaw, D. E., & Friesner, R. A. (2006). PHASE: A new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results. Journal of Computer-Aided Molecular Design, 20(10-11), 647–671. https://doi.org/https://doi.org/10.1007/s10822-006-9087-6
- Duan, J., Dixon, S. L., Lowrie, J. F., & Sherman, W. (2010). Analysis and Comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods. Journal of Molecular Graphics & Modelling, 29(2), 157–170. https://doi.org/https://doi.org/10.1016/j.jmgm.2010.05.008
- Holt, R. I. (2004). Diagnosis, epidemiology and pathogenesis of diabetes mellitus: An update for psychiatrists. British Journal of Psychiatry, 184(S47), S55–S63. https://doi.org/https://doi.org/10.1192/bjp.184.47.s55
- Iwaloye, O., Elekofehinti, O. O., Babatomiwa, K., & Fadipe, T. M. (2020). In silico molecular studies of selected compounds as novel inhibitors for phosphodiesterase-5 (PDE5) in the management of erectile dysfunction. J Comput Sci Syst Biol, 13(307), 2.
- Iwaloye, O., Elekofehinti, O. O., Kikiowo, B., Fadipe, T. M., Akinjiyan, M. O., & Ariyo, E. O. (2020). Discovery of traditional Chinese medicine derived compounds as wild type and mutant Plasmodium falciparum dihyrofolate reductase inhibitors: Induced fit docking and ADME studies. Current Drug Discovery Technolgies
- Jana, S., Ganeshpurkar, A., & Singh, S. K. (2018). Multiple 3D-QSAR modelling, e-pharmacophore, molelar docking, and in vitro study to explore novel AChE inhibitors. RSC Advances, 8(69), 39477–39495. https://doi.org/https://doi.org/10.1039/C8RA08198K
- Joseph, O. A., Babatomiwa, K., Niyi, A., Olaposi, O., & Olumide, I. (2019). Molecular Docking and 3D Qsar Studies of C000000956 as a potent inhibitor of Bace-1. Drug Research, 69(8), 451–457. https://doi.org/https://doi.org/10.1055/a-0849-9377
- Kikiowo, B., Ogunleye, A. J., Inyang, O. K., Adelakun, N. S., Omotuyi, O. I., Metibemu, D. S., David, T. I., Oludoyi, O. O., & Ijatuyi, T. T. (2019). Flavones scaffold of Chromolaena odorata as a potential xanthine oxidase inhibitor: Induced Fit Docking and ADME studies. BioImpacts, 10(4), 227–34.
- Kikiowo, B., Ogunleye, J. A., Metibemu, D. S., Omotuyi, I. O., & Adelakun, N. S. (2020). Virtual screening and pharmacokinetic studies of potential MAO-B inhibitors from traditional Chinese medicine. Journal of Biological Engineering Research and Review, 7(1), 08–15.
- Lipinski, C. A., Lombardo, F., Dominy, B. W., & Feeney, P. J. (2001). Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Advanced Drug Delivery Reviews, 46(1-3), 3–26. https://doi.org/https://doi.org/10.1016/S0169-409X(96)00423-1
- MacLeod-Carey, D., Solis-Cespedes, E., Lamazares, E., & Mena-Ulecia, K. (2020). Evaluation of new antihypertensive drugs designed in silico using thermolysin as a target. Saudi Pharmaceutical Journal: The Official Publication of the Saudi Pharmaceutical Society, 28(5), 582–592. https://doi.org/https://doi.org/10.1016/j.jsps.2020.03.010
- Maffucci, I., Hu, X., Fumagalli, V., & Contini, A. (2018). An efficient implementation of the Nwat-MMGBSA Method to rescore docking results in medium-throughput virtual screenings. Frontiers in Chemistry, 6, 43 https://doi.org/https://doi.org/10.3389/fchem.2018.00043
- Metibemu, D. S., Saliu, J. A., Metibemu, A. O., Oluwadahunsi, O. J., Oboh, G., Omotuyi, I. O., & Akinloye, O. A. (2016). Molecular docking studies of isorhamnetin from Corchorusolitorius with target alpha-amylase related to Type 2 diabetes. Journal of Chemical and Pharmaceutical Research, 8(4), 1262–1266.
- Natarajan, P., Swargam, S., Hema, K., Vengamma, B., & Umamaheswari, A. (2015). E-pharmacophore based virtual screening to identify agonist for PKA-Cα. Biochem Anal Biochem, 4(222), 1009–2161.
- Ntie-Kang, F., Nyongbela, K. D., Ayimele, G. A., & Shekfeh, S. (2013). Drug-likeness” versus “natural product-likeness.
- Omotuyi, O. I., Nash, O., Inyang, O. K., Ogidigo, J., Enejoh, O., Okpalefe, O., & Hamada, T. (2018). Flavonoid-rich extract of Chromolaena odorata modulate circulating GLP-1 in Wistar rats: Computational evaluation of TGR5 involvement. 3 Biotech, 8(2), 124. https://doi.org/https://doi.org/10.1007/s13205-018-1138-x
- Ozougwu, J. C., Obimba, K. C., Belonwu, C. D., & Unakalamba, C. B. (2013). The pathogenesis and pathophysiology of type 1 and type 2 diabetes mellitus. Journal of Physiology and Pathophysiology, 4(4), 46–57. https://doi.org/https://doi.org/10.5897/JPAP2013.0001
- Piero, M. N., Nzaro, G. M., & Njagi, J. M. (2015). Diabetes mellitus-a devastating metabolic disorder. Asian Journal of Biomedical and Pharmaceutical Sciences, 4(40), 1–7. https://doi.org/https://doi.org/10.15272/ajbps.v4i40.645
- Ponnusamy, S., Haldar, S., Mulani, F., Zinjarde, S., Thulasiram, H., & RaviKumar, A. (2015). Gedunin and azadiradione: Human pancreatic alpha-amylase inhibiting limonoids from neem (Azadirachta indica) as anti-diabetic agents. PloS One, 10(10), e0140113. https://doi.org/https://doi.org/10.1371/journal.pone.0140113
- Sander, T., Freyss, J., von Korff, M., & Rufener, C. (2015). Datawarrior: An Open-Source program for chemistry aware data visualization and analysis. Journal of Chemical Information and Modeling, 55(2), 460–473. https://doi.org/https://doi.org/10.1021/ci500588j
- Sarikaya, E., Higasa, T., Adachi, M., & Mikami, B. (2000). Comparison of degradation abilities of α-and β-amylases on raw starch granules. Process Biochemistry, 35(7), 711–715. https://doi.org/https://doi.org/10.1016/S0032-9592(99)00133-8
- Setiawan, A. A., Kumala, S., Dian Ratih, L., & Yuliana, N. D. (2018). In silico study on s-allyl cysteine and quercetin from garlic (Allium sativum Linn) as xanthine oxidase inhibitor.
- Singh, K. D., & Muthusamy, K. (2013). Molecular modeling, quantum polarized ligand docking and structure-based 3D-QSAR analysis of the imidazole series as dual AT(1) and ET(A) receptor antagonists. Acta Pharmacologica Sinica, 34(12), 1592–1606. https://doi.org/https://doi.org/10.1038/aps.2013.129
- Stewart, M. J., & Watson, I. D. (1983). Standard units for expressing drug concentrations in biological fluids. British Journal of Clinical Pharmacology, 16(1), 3–7. https://doi.org/https://doi.org/10.1111/j.1365-2125.1983.tb02136.x
- Thongnum, K., & Chanthai, S. (2018). Inhibitory reactivity of capsaicin with α-amylase and α-glucosidase related to antidiabetes using molecular docking and quantum calculation methods. Oriental Journal of Chemistry, 34(5), 2211–2228. https://doi.org/https://doi.org/10.13005/ojc/340501
- Tripathi, A., & Misra, K. (2017). Molecular docking: A structure-based drug designing approach. JSM Chemistry, 5, 1042–1047.
- Tripathi, S. K., Muttineni, R., & Singh, S. K. (2013). Extra precision docking, free energy calculation and molecular dynamics simulation studies of CDK2 inhibitors. Journal of Theoretical Biology, 334, 87–100. https://doi.org/https://doi.org/10.1016/j.jtbi.2013.05.014
- Vanapatla, S. R. (2020). Inhibitory effect of some bioactive extracts on alpha amylase and alpha Glucosidase enzyme linked to type 2 diabetes. Available at SSRN 3529048
- Veber, D. F., Johnson, R., Cheng, H. Y., Smith, B. R., Ward, K. W., & Kopple, K. D. (2002). Molecular properties that influence the oral bioavailability of drug candidates. Journal of Medicinal Chemistry, 45(12), 2615–2623. https://doi.org/https://doi.org/10.1021/jm020017n
- Veerasamy, R., Rajak, H., Jain, A., Sivadasan, S., Varghese, C. P., & Agrawal, R. A. (2011). Validation of QSAR models – strategies and importance. International Journal of Drug Design and Discovery, 2, 511–519.
- Vijayaraghavan, K., Rajkumar, J., Bukhari, S. N., Al-Sayed, B., & Seyed, M. A. (2017). Chromolaena odorata: A neglected weed with a wide spectrum of pharmacological activities (Review). Molecular Medicine Reports, 15(3), 1007–1016. https://doi.org/https://doi.org/10.3892/mmr.2017.6133
- Williams, L. K., Li, C., Withers, S. G., & Brayer, G. D. (2012). Order and disorder: Differential structural impacts of myricetin and ethyl caffeate on human amylase, an antidiabetic target. Journal of Medicinal Chemistry, 55(22), 10177–10186. https://doi.org/https://doi.org/10.1021/jm301273u
- Zhang, M. L., Irwin, D., Li, X. N., Sauriol, F., Shi, X. W., Wang, Y. F., Huo, C. H., Li, L. G., Gu, Y. C., & Shi, Q. W. (2012). PPARγ agonist from Chromolaena odorata. Journal of Natural Products, 75(12), 2076–2081. https://doi.org/https://doi.org/10.1021/np300386d