Open access in Silico Tools to predict the ADMET profiling for Substances of Bioactive compounds of Garlic (Allium sativum L.)

I. V. Ferrari¹ , M. Di Mario² , R. Narducci³ , Annalisa Bracco⁴ , P. Patrizio⁵

Section:Research Paper, Product Type: Journal-Paper
Vol.7 , Issue.11 , pp.30-34, Nov-2021

Online published on Nov 30, 2021

Copyright © I. V. Ferrari, M. Di Mario, R. Narducci, Annalisa Bracco, P. Patrizio . This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
 

View this paper at   Google Scholar | DPI Digital Library

XML View     PDF Download

How to Cite this Paper

Abstract :
in this work, we have investigated the main bioactive components of garlic through a bioinformatics approach. Particular attention, we focused on the role of two active garlic compounds: S-allyl cysteine (SAC), S-allyl mercapto cysteine (SAMC), respectively. We investigated their biological and chemical property by different in Silico Tools databases, as PASS database, SwissADME, PreADMET and pkCSM. They were employed to determine their ADMET properties (metabolism, distribution, excretion, absorption, and toxicity).

Key-Words / Index Term :
PASS Online , ADMET, S-allylcysteine (SAC), S-allylmercaptocysteine (SAMC)

References :
[1] Shang, A., Cao, S. Y., Xu, X. Y., Gan, R. Y., Tang, G. Y., Corke, H., ... & Li, H. B.. “Bioactive compounds and biological functions of garlic (Allium sativum L.)”, Foods, Vol.8, Issue.7, pp.246, 2019. doi: 10.3390/foods8070246.
[2] Zhang, Y., Liu, X., Ruan, J., Zhuang, X., Zhang, X., & Li, Z. “Phytochemicals of garlic: Promising candidates for cancer therapy”, Biomedicine & Pharmacotherapy, Vol.123, pp,109730, 2020. https://doi.org/10.1016/j.biopha.2019.109730.
[3] Zhou, Y., Zhuang, W., Hu, W., Liu, G. J., Wu, T. X., & Wu, X. T. “Consumption of large amounts of Allium vegetables reduces risk for gastric cancer in a meta-analysis”, Gastroenterology, Vol.141, Issue.1, pp.80-89, 2011. https://doi.org/10.1053/j.gastro.2011.03.057.
[4] Kodali, R. T., & Eslick, G. D. “Meta-analysis: Does garlic intake reduce risk of gastric cancer?”, Nutrition and cancer, Vol. 67, Issue.1, pp.1-11, 2015. https://doi.org/10.1080/01635581.2015.967873.
[5] Turati, F., Guercio, V., Pelucchi, C., Vecchia, C. L., & Galeone, C.” Colorectal cancer and adenomatous polyps in relation to allium vegetables intake: A meta?analysis of observational studies”, Molecular nutrition & food research, Vol.58, Issue.9, pp.1907-1914, 2014. https://doi.org/10.1002/mnfr.201400169.
[6] Lipinski, Christopher A. "Lead-and drug-like compounds: the rule-of-five revolution," Drug Discovery Today: Technologies Vol.1. Issue.4, pp.337-341, 2004. https://doi.org/10.1016/j.ddtec.2004.11.007.
[7] Daina, A., Michielin, O., & Zoete, V.” SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules”, Scientific reports, Vol. 7, Issue.1, pp.1-13, 2017. https://doi.org/10.1038/srep42717.
[8] Alexey Lagunin, Alla Stepanchikova, Dmitrii Filimonov, Vladimir Poroikov. “PASS: prediction of activity spectra for biologically active substances”, Bioinformatics, Vol. 16, Issue. 8, pp. 747–748, 2000. https://doi.org/10.1093/bioinformatics/16.8.747
[9] Lagunin, A., Stepanchikova, A., Filimonov, D., & Poroikov, V. “PASS: prediction of activity spectra for biologically active substances”, Bioinformatics, Vol. 16, Issue.8, pp.747-748, 2000. https://doi.org/10.1093/bioinformatics/16.8.747.
[10] Shirin, H., Pinto, J. T., Kawabata, Y., Soh, J. W., Delohery, T., Moss, S. F., Murty, V., Rivlin, R. S., Holt, P. R., & Weinstein, I. B.” Antiproliferative effects of S-allylmercaptocysteine on colon cancer cells when tested alone or in combination with sulindac sulfide”, Cancer research, Vol. 16. 61, Issue.2, pp.725–731, 2001.
[11]Lokman Uzun, Numan Kokten, Osman Halit Cam, M.Tayyar Kalcioglu, M. Birol Ugur, Muhammet Tekin, Gul Ozbilen Acar. “The effect of Garlic Derivatives (S-Allylmercaptocysteine, Diallyl Disulfide, and S-Allylcysteine) on Gentamicin Induced Ototoxicity: An Experimental Study”, Clinical and Experimental Otorhinolaryngology, Vol. 9, Issue.4, pp.309-313, 2016. https://doi.org/10.21053/ceo.2015.01032.
[12]Lv, Y., So, K. F., Wong, N. K., & Xiao, J. “Anti-cancer activities of S-allylmercaptocysteine from aged garlic”, Chinese journal of natural medicines, Vol. 17, Issue.1, pp.43–49, 2019 https://doi.org/10.1016/S1875-5364(19)30008-1.
[13]Shirin, H., Pinto, J. T., Kawabata, Y., Soh, J. W., Delohery, T., Moss, S. F., & Weinstein, I. B.” Antiproliferative effects of S-allylmercaptocysteine on colon cancer cells when tested alone or in combination with sulindac sulfide”, Cancer research, Vol. 61, Issue.2, pp. 725-731, 2001.
[14]Dandan Tong, Hui Qu Xiangning Meng Yang Jiang Duanyang Liu Shengqian Ye He Chen Yan Jin Songbin Fu Jingshu Geng. “S-allylmercaptocysteine promotes MAPK inhibitor-induced apoptosis by activating the TGF-? signaling pathway in cancer cells,” Oncology reports, Vol. 32 , Issue.3, pp. 1124-1132, 2014. https://doi.org/10.3892/or.2014.3295.
[15]Yan, J. Y., Tian, F. M., Hu, W. N., Zhang, J. H., Cai, H. F., & Li, N.” Apoptosis of human gastric cancer cells line SGC 7901 induced by garlic-derived compound S-allylmercaptocysteine (SAMC)”, European review for medical and pharmacological sciences, Vol. 17, Issue 6, pp.745–751, 2013.
[16]Zhu, X., Jiang, X., Duan, C., Li, A., Sun, Y., Qi, Q., & Zhao, Z.” S-Allylmercaptocysteine induces G2/M phase arrest and apoptosis via ROS-mediated p38 and JNK signaling pathway in human colon cancer cells in vitro and in vivo”, RSC advances, Vol. 7, Issue.77, pp.49151-49158, 2017.
[17]Liu, Y., Yan, J., Han, X., & Hu, W. “Garlic-derived compound S-allylmercaptocysteine (SAMC) is active against anaplastic thyroid cancer cell line 8305C (HPACC), Technology and health care : official journal of the European Society for Engineering and Medicine, Vol. 23, Issue.1, pp.S89–S93, 2015. https://doi.org/10.3233/thc-150936 .
[18]Pinto, J. T., & Rivlin, R. S. “Antiproliferative effects of allium derivatives from garlic”, The Journal of nutrition, Vol. 131, Issue.3s, 1058S–60S, 2001 . https://doi.org/10.1093/jn/131.3.1058S.
[19]Pinto, J. T., Qiao, C. H., Xing, J., Brian, P., Suffoletto, B. P., Schubert, K. B., Rivlin, R. S., Huryk, R. F., Bacich, D. J. & Heston, W. D. W. ” Alterations of prostate biomarker expression and testosterone utilization in human LNCaP prostatic carcinoma cells by garlic-derived S-allylmercaptocysteine”, The Prostate, Vol.45, Issue.4,pp.304–314, 2000. https://doi.org/10.1002/1097-0045(20001201)45:4<304::aid-pros4>3.0.co;2-9.
[20] Xiao D, Pinto JT, Soh JW, Deguchi A, Gundersen GG, Palazzo AF, Yoon JT, Shirin H, Weinstein IB”,Induction of apoptosis by the garlic-derived compound S-allylmercaptocysteine (SAMC) is associated with microtubule depolymerization and c-Jun NH(2)-terminal kinase 1 activation”, Cancer research, Vol. 63, Issue.20, pp.6825-37, 2003.
[21]Kemmish, H., Fasnacht, M., & Yan, L. “Fully automated antibody structure prediction using BIOVIA tools: Validation study”, PloS one, Vol. 12, Issue.5, pp.e0177923, 2017. https://doi.org/10.1371/journal.pone.0177923.
[22]Filimonov, Dmitry, and Vladimir Poroikov.” Probabilistic approaches in activity prediction, Royal Society of Chemistry, Cambridge, UK, pp. 182-216, 2008.
[23] Daina, A., Michielin, O., & Zoete, V. “SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules”, Scientific reports, Vol. 7, pp.42717, 2017. https://doi.org/10.1038/srep42717.
[24]Lee, S. K., Chang, G. S., Lee, I. H., Chung, J. E., Sung, K. Y., & No, K. T. “The PreADME: pc-based program for batch prediction of adme properties”, EuroQSAR, Vol.9, pp.5-10, 2004.
[25]S Lee, S. K., Lee, I. H., Kim, H. J., Chang, G. S., Chung, J. E., & No, K. T. “The PreADME Approach: Web-based program for rapid prediction of physico-chemical, drug absorption and drug-like properties”, EuroQSAR 2002 Designing Drugs and Crop Protectants: processes, problems and solutions, pp.418-420, 2003.
[26]Pires, D. E., Blundell, T. L., & Ascher, D. B. “pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures”, Journal of medicinal chemistry, Vol. 58, Issue.9, pp.4066–4072, 2015. https://doi.org/10.1021/acs.jmedchem.5b00104.
[27]Phillips, I. R., & Shephard, E. A. Flavin-containing monooxygenase 3 (FMO3): genetic variants and their consequences for drug metabolism and disease. Xenobiotica; the fate of foreign compounds in biological systems, Vol. 50, Issue 1, pp.19–33, 2020. https://doi.org/10.1080/00498254.2019.1643515.
[28]Valentino, H., Campbell, A. C., Schuermann, J. P., Sultana, N., Nam, H. G., LeBlanc, S., Tanner, J. J., & Sobrado, P. “Structure and function of a flavin-dependent S-monooxygenase from garlic (Allium sativum)”, The Journal of biological chemistry, Vol. 295, Issue.32, pp.11042–11055, 2020. https://doi.org/10.1074/jbc.RA120.014484.
[29]Ferrari, I. V., Narducci, R., Prestopino, G., Costantino, F., Mattoccia, A., Di Giamberardino, L., ... & Medaglia, P. G.”, Layered Double Hydroxides as A Drug Delivery Vehicle for S-Allyl-Mercapto-Cysteine (SAMC),” Processes, Vol. 9, Issue.1, pp.1819, 2021.