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February 21, 2019
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November 30, 2018
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Abstract
Curcuma xanthorrhiza Roxb and Tamarindus indica L. have been used for a long time by Indonesia local societies as tuberculosis therapy. This study explores the active compounds of Curcuma xanthorrhiza Roxb and Tamarindus indica L that important for suppressing the survival of Mycobacterium tuberculosis and predicts the pharmacokinetics and toxicity of the compounds. stringApp of Cytoscape 3.6.0 was used for screening the compounds targeting mycobacteria proteins, then computational tools like SwissADME (http://swissadme.ch/) and admetSAR (http://lmmd.ecust.edu.cn/admetsar1/predict/) were applied for estimating absorption, distribution, metabolism, excretion, and toxicity (ADMET) of active compounds. The result has been shown that there were some active compounds could target proteins of Mycobacterium tuberculosis. According to the profiling result, these compounds had a various characteristic in gastrointestinal absorption, could pass the blood-brain barrier, and had drug-like properties. In toxicity term, the active compounds did not cause Ames toxicity.
Keywords
Curcuma xanthorrhiza Roxb
In silico
Pharmacokinetics
Tamarindus indica L
Tuberculosis
Article Details
How to Cite
Aristyani, S., Nur, M. I., Widyarti, S., & Sumitro, S. B. (2018). In silico study of active compounds ADMET Profiling in Curcuma xanthorrhiza Roxb and Tamarindus indica as Tuberculosis Treatment. Jurnal Jamu Indonesia, 3(3), 101–108. https://doi.org/10.29244/jji.v3i3.67
References
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Cheng F, Li W, Zhou Y, Shen J, Wu Z, Liu G, Lee PW, Tang Y. 2012. AdmetSAR: A comprehensive source and free tool for assessment of chemical ADMET properties. Journal of Chemical Information and Modeling. 52 (11): 3099–3105
Chenge J, Kavanagh ME, Driscoll MD, McLean KJ, Young DB, Cortes T, Matak-Vinkovic D, Levy CW, Rigby SEJ, Leys D et al. 2016. Structural characterization of CYP144A1-a cytochrome P450 enzyme expressed from alternative transcripts in Mycobacterium tuberculosis. Scientific Reports. 6:1–12.
Clark DE. 2011. What has polar surface area ever done for drug discovery. Future Medicinal Chemistry. 3(4): 469–484.
Cragg GM, Newman DJ. 2013. Natural products:A continuing source of novel drug. Biochimica et Biophysica Acta. 1830 (6):3670–3695.
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: 1–13.
Flockhart DA. 2007. Drug Interactions: Cytochrome P450 Drug Interaction Table. Indiana University School of Medicine "/clinpharm/ddis/clinical-table/" Accessed Agustus 12th 2018
Fozo EM, Ruck EA. 2016. The Making and Taking of Lipids: The Role of Bacterial Lipid Synthesis and the Harnessing of Host Lipids in Bacterial Pathogenesis. In. Pole RK. Advances in Microbial Physiology. London: Academic Press
Gupta UD, Vemuri N, Gupta P, Kumar V, Tanushree P, Khuller GK. 2015. Efficacy of moxifloxacin & econazole against multidrug resistant (MDR) Mycobacterium tuberculosis in murine model. Indian Journal of Medical Research. 142(3):323–329.
Jantan I, Saputri FC, Qaisar MN, Buang F. 2012. Correlation between chemical composition of Curcuma domestica and Curcuma xanthorrhiza and their antioxidant effect on human low-density lipoprotein oxidation. Evidence-Based Complementary and Alternative Medicine. 2012
Jyoti S, Rajeshwari S. 2012. Evaluation of phytochemical constituents in conventional and non-conventional species of curcuma. International Research Journal of Pharmacy. 3(8):203–204.
Lun S, Bishai WR. 2007. Characterization of a novel cell wall-anchored protein with carboxylesterase activity required for virulence in Mycobacterium tuberculosis. Journal of Biological Chemistry. 282(25):18348–18356.
Mary HPA, Susheela GK, Jayasree S, Nizzy AM, Rajagopal B, Jeeva S. 2012. Phytochemical characterization and antimicrobial activity of Curcuma xanthorrhiza Roxb. Asian Pacific Journal of Tropical Biomedicine. 2(2): S637–S640.
Nguyen HT, Wolff KA, Cartabuke RH, Ogwang S, Nguyen L. 2010. A lipoprotein modulates activity of the MtrAB two-component system to provide intrinsic multidrug resistance, cytokinetic control and cell wall homeostasis in Mycobacterium. Molecular Microbiology. 76(2):348–364.
Ouellet H, Podust LM, De Montellano PRO. 2008. Mycobacterium tuberculosis CYP130: Crystal structure, biophysical characterization, and interaction with antifungal azole drugs. Journal of Biological Chemistry. 283(8):5069–5080.
Pajouhesh H, Lenz GR. 2005. Medicinal Chemical Properties of Successful Central Nervous System Drugs. NeuroRx. 2(4): 541–553.
Paramashiwam SK, Elayaperumal K, Natarajan BB, Ramamoorthy MD, Balasubramanian S, Dhiraviam KN. 2015. In silico pharmacokinetic and molecular docking studies of small molecules derived from Indigofera aspalathoides Vahl targeting receptor tyrosine kinases. Bioinformation.11(2):73-84
Ruslay S, Abas F, Shaari K, Zainal Z, Maulidiani, Sirat H, Israf A, Lajis NH. 2007. Characterization of the components present in the active fractions of health gingers (Curcuma xanthorrhiza and Zingiber zerumbet) by HPLC-DAD-ESIMS. Food Chemistry. 104(3): 1183–1191
Sakaeda T., Okamura N, Nagata S, Yagami T, Horinouchi M, Okumura K, Yamashita F, Hashida M. 2001. Molecular and pharmacokinetic properties of 222 commercially available oral drugs in humans. Biological & Pharmaceutical Bulletin. 24(8): 935–40.
Saxena P, Yadav G, Mohanty D, Gokhale RS. 2003. A New Family of Type III Polyketide Synthases in Mycobacterium tuberculosis. Journal of Biological Chemistry. 278:44780–44790.
Singh D. 2016. Defining desirable natural product derived anticancer drug space: optimization of molecular physicochemical properties and ADMET attributes. ADMET and DMPK. 4(2): 98-113.
Sudjaroen Y, Haubner R, Würtele G, Hull WE, Erben G, Spiegelhalder B, Changbumrung S, Bartsch H, Owen RW. 2005. Isolation and structure elucidation of phenolic antioxidants from Tamarind (Tamarindus indica L.) seeds and pericarp. Food and Chemical Toxicology. 43(11): 1673–1682.
Sudjarwo SA, Koerniasari GW. 2017. Protective effect of curcumin on lead acetate-induced testicular toxicity in Wistar rats. Research in Pharmaceutical Sciences. 12(5):381–390.
Szklarczyk D, Morris JH, Cook H, Kuhn M, Wyder S, Simonovic M, Santos A, Doncheva N T, Roth A, Bork P et al. 2017. The STRING database in 2017: Quality-controlled protein-protein association networks, made broadly accessible. Nucleic Acids Research 45:D362–D368.
WHO. Global Tuberculosis Report. Geneva, Switzerland: WHO; 2015. pp. 1–145.
Wong KC, Tan CP, Chow CH, Chee SG. 1998. Volatile constituents of the fruit of Tamarindus indica L. Journal of Essential Oil Research. 10(2): 219–221.
References
Cheng F, Li W, Zhou Y, Shen J, Wu Z, Liu G, Lee PW, Tang Y. 2012. AdmetSAR: A comprehensive source and free tool for assessment of chemical ADMET properties. Journal of Chemical Information and Modeling. 52 (11): 3099–3105
Chenge J, Kavanagh ME, Driscoll MD, McLean KJ, Young DB, Cortes T, Matak-Vinkovic D, Levy CW, Rigby SEJ, Leys D et al. 2016. Structural characterization of CYP144A1-a cytochrome P450 enzyme expressed from alternative transcripts in Mycobacterium tuberculosis. Scientific Reports. 6:1–12.
Clark DE. 2011. What has polar surface area ever done for drug discovery. Future Medicinal Chemistry. 3(4): 469–484.
Cragg GM, Newman DJ. 2013. Natural products:A continuing source of novel drug. Biochimica et Biophysica Acta. 1830 (6):3670–3695.
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: 1–13.
Flockhart DA. 2007. Drug Interactions: Cytochrome P450 Drug Interaction Table. Indiana University School of Medicine "/clinpharm/ddis/clinical-table/" Accessed Agustus 12th 2018
Fozo EM, Ruck EA. 2016. The Making and Taking of Lipids: The Role of Bacterial Lipid Synthesis and the Harnessing of Host Lipids in Bacterial Pathogenesis. In. Pole RK. Advances in Microbial Physiology. London: Academic Press
Gupta UD, Vemuri N, Gupta P, Kumar V, Tanushree P, Khuller GK. 2015. Efficacy of moxifloxacin & econazole against multidrug resistant (MDR) Mycobacterium tuberculosis in murine model. Indian Journal of Medical Research. 142(3):323–329.
Jantan I, Saputri FC, Qaisar MN, Buang F. 2012. Correlation between chemical composition of Curcuma domestica and Curcuma xanthorrhiza and their antioxidant effect on human low-density lipoprotein oxidation. Evidence-Based Complementary and Alternative Medicine. 2012
Jyoti S, Rajeshwari S. 2012. Evaluation of phytochemical constituents in conventional and non-conventional species of curcuma. International Research Journal of Pharmacy. 3(8):203–204.
Lun S, Bishai WR. 2007. Characterization of a novel cell wall-anchored protein with carboxylesterase activity required for virulence in Mycobacterium tuberculosis. Journal of Biological Chemistry. 282(25):18348–18356.
Mary HPA, Susheela GK, Jayasree S, Nizzy AM, Rajagopal B, Jeeva S. 2012. Phytochemical characterization and antimicrobial activity of Curcuma xanthorrhiza Roxb. Asian Pacific Journal of Tropical Biomedicine. 2(2): S637–S640.
Nguyen HT, Wolff KA, Cartabuke RH, Ogwang S, Nguyen L. 2010. A lipoprotein modulates activity of the MtrAB two-component system to provide intrinsic multidrug resistance, cytokinetic control and cell wall homeostasis in Mycobacterium. Molecular Microbiology. 76(2):348–364.
Ouellet H, Podust LM, De Montellano PRO. 2008. Mycobacterium tuberculosis CYP130: Crystal structure, biophysical characterization, and interaction with antifungal azole drugs. Journal of Biological Chemistry. 283(8):5069–5080.
Pajouhesh H, Lenz GR. 2005. Medicinal Chemical Properties of Successful Central Nervous System Drugs. NeuroRx. 2(4): 541–553.
Paramashiwam SK, Elayaperumal K, Natarajan BB, Ramamoorthy MD, Balasubramanian S, Dhiraviam KN. 2015. In silico pharmacokinetic and molecular docking studies of small molecules derived from Indigofera aspalathoides Vahl targeting receptor tyrosine kinases. Bioinformation.11(2):73-84
Ruslay S, Abas F, Shaari K, Zainal Z, Maulidiani, Sirat H, Israf A, Lajis NH. 2007. Characterization of the components present in the active fractions of health gingers (Curcuma xanthorrhiza and Zingiber zerumbet) by HPLC-DAD-ESIMS. Food Chemistry. 104(3): 1183–1191
Sakaeda T., Okamura N, Nagata S, Yagami T, Horinouchi M, Okumura K, Yamashita F, Hashida M. 2001. Molecular and pharmacokinetic properties of 222 commercially available oral drugs in humans. Biological & Pharmaceutical Bulletin. 24(8): 935–40.
Saxena P, Yadav G, Mohanty D, Gokhale RS. 2003. A New Family of Type III Polyketide Synthases in Mycobacterium tuberculosis. Journal of Biological Chemistry. 278:44780–44790.
Singh D. 2016. Defining desirable natural product derived anticancer drug space: optimization of molecular physicochemical properties and ADMET attributes. ADMET and DMPK. 4(2): 98-113.
Sudjaroen Y, Haubner R, Würtele G, Hull WE, Erben G, Spiegelhalder B, Changbumrung S, Bartsch H, Owen RW. 2005. Isolation and structure elucidation of phenolic antioxidants from Tamarind (Tamarindus indica L.) seeds and pericarp. Food and Chemical Toxicology. 43(11): 1673–1682.
Sudjarwo SA, Koerniasari GW. 2017. Protective effect of curcumin on lead acetate-induced testicular toxicity in Wistar rats. Research in Pharmaceutical Sciences. 12(5):381–390.
Szklarczyk D, Morris JH, Cook H, Kuhn M, Wyder S, Simonovic M, Santos A, Doncheva N T, Roth A, Bork P et al. 2017. The STRING database in 2017: Quality-controlled protein-protein association networks, made broadly accessible. Nucleic Acids Research 45:D362–D368.
WHO. Global Tuberculosis Report. Geneva, Switzerland: WHO; 2015. pp. 1–145.
Wong KC, Tan CP, Chow CH, Chee SG. 1998. Volatile constituents of the fruit of Tamarindus indica L. Journal of Essential Oil Research. 10(2): 219–221.
Chenge J, Kavanagh ME, Driscoll MD, McLean KJ, Young DB, Cortes T, Matak-Vinkovic D, Levy CW, Rigby SEJ, Leys D et al. 2016. Structural characterization of CYP144A1-a cytochrome P450 enzyme expressed from alternative transcripts in Mycobacterium tuberculosis. Scientific Reports. 6:1–12.
Clark DE. 2011. What has polar surface area ever done for drug discovery. Future Medicinal Chemistry. 3(4): 469–484.
Cragg GM, Newman DJ. 2013. Natural products:A continuing source of novel drug. Biochimica et Biophysica Acta. 1830 (6):3670–3695.
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: 1–13.
Flockhart DA. 2007. Drug Interactions: Cytochrome P450 Drug Interaction Table. Indiana University School of Medicine "/clinpharm/ddis/clinical-table/" Accessed Agustus 12th 2018
Fozo EM, Ruck EA. 2016. The Making and Taking of Lipids: The Role of Bacterial Lipid Synthesis and the Harnessing of Host Lipids in Bacterial Pathogenesis. In. Pole RK. Advances in Microbial Physiology. London: Academic Press
Gupta UD, Vemuri N, Gupta P, Kumar V, Tanushree P, Khuller GK. 2015. Efficacy of moxifloxacin & econazole against multidrug resistant (MDR) Mycobacterium tuberculosis in murine model. Indian Journal of Medical Research. 142(3):323–329.
Jantan I, Saputri FC, Qaisar MN, Buang F. 2012. Correlation between chemical composition of Curcuma domestica and Curcuma xanthorrhiza and their antioxidant effect on human low-density lipoprotein oxidation. Evidence-Based Complementary and Alternative Medicine. 2012
Jyoti S, Rajeshwari S. 2012. Evaluation of phytochemical constituents in conventional and non-conventional species of curcuma. International Research Journal of Pharmacy. 3(8):203–204.
Lun S, Bishai WR. 2007. Characterization of a novel cell wall-anchored protein with carboxylesterase activity required for virulence in Mycobacterium tuberculosis. Journal of Biological Chemistry. 282(25):18348–18356.
Mary HPA, Susheela GK, Jayasree S, Nizzy AM, Rajagopal B, Jeeva S. 2012. Phytochemical characterization and antimicrobial activity of Curcuma xanthorrhiza Roxb. Asian Pacific Journal of Tropical Biomedicine. 2(2): S637–S640.
Nguyen HT, Wolff KA, Cartabuke RH, Ogwang S, Nguyen L. 2010. A lipoprotein modulates activity of the MtrAB two-component system to provide intrinsic multidrug resistance, cytokinetic control and cell wall homeostasis in Mycobacterium. Molecular Microbiology. 76(2):348–364.
Ouellet H, Podust LM, De Montellano PRO. 2008. Mycobacterium tuberculosis CYP130: Crystal structure, biophysical characterization, and interaction with antifungal azole drugs. Journal of Biological Chemistry. 283(8):5069–5080.
Pajouhesh H, Lenz GR. 2005. Medicinal Chemical Properties of Successful Central Nervous System Drugs. NeuroRx. 2(4): 541–553.
Paramashiwam SK, Elayaperumal K, Natarajan BB, Ramamoorthy MD, Balasubramanian S, Dhiraviam KN. 2015. In silico pharmacokinetic and molecular docking studies of small molecules derived from Indigofera aspalathoides Vahl targeting receptor tyrosine kinases. Bioinformation.11(2):73-84
Ruslay S, Abas F, Shaari K, Zainal Z, Maulidiani, Sirat H, Israf A, Lajis NH. 2007. Characterization of the components present in the active fractions of health gingers (Curcuma xanthorrhiza and Zingiber zerumbet) by HPLC-DAD-ESIMS. Food Chemistry. 104(3): 1183–1191
Sakaeda T., Okamura N, Nagata S, Yagami T, Horinouchi M, Okumura K, Yamashita F, Hashida M. 2001. Molecular and pharmacokinetic properties of 222 commercially available oral drugs in humans. Biological & Pharmaceutical Bulletin. 24(8): 935–40.
Saxena P, Yadav G, Mohanty D, Gokhale RS. 2003. A New Family of Type III Polyketide Synthases in Mycobacterium tuberculosis. Journal of Biological Chemistry. 278:44780–44790.
Singh D. 2016. Defining desirable natural product derived anticancer drug space: optimization of molecular physicochemical properties and ADMET attributes. ADMET and DMPK. 4(2): 98-113.
Sudjaroen Y, Haubner R, Würtele G, Hull WE, Erben G, Spiegelhalder B, Changbumrung S, Bartsch H, Owen RW. 2005. Isolation and structure elucidation of phenolic antioxidants from Tamarind (Tamarindus indica L.) seeds and pericarp. Food and Chemical Toxicology. 43(11): 1673–1682.
Sudjarwo SA, Koerniasari GW. 2017. Protective effect of curcumin on lead acetate-induced testicular toxicity in Wistar rats. Research in Pharmaceutical Sciences. 12(5):381–390.
Szklarczyk D, Morris JH, Cook H, Kuhn M, Wyder S, Simonovic M, Santos A, Doncheva N T, Roth A, Bork P et al. 2017. The STRING database in 2017: Quality-controlled protein-protein association networks, made broadly accessible. Nucleic Acids Research 45:D362–D368.
WHO. Global Tuberculosis Report. Geneva, Switzerland: WHO; 2015. pp. 1–145.
Wong KC, Tan CP, Chow CH, Chee SG. 1998. Volatile constituents of the fruit of Tamarindus indica L. Journal of Essential Oil Research. 10(2): 219–221.