ISOLATION, IDENTIFICATION & PRE-CLINICAL COMPUTATIONAL SCREENING OF PHYTOCHEMICALS COMPOUNDS FROM THE ACHILLEA KAMELINII OIL EXTRACT.
Main Article Content
Keywords
Acoraceae, Margaric acid, antineoplastic
Abstract
The proposed research was designed for the isolation and identification of anti-cancer, anti-inflammation, anti-leishmania and insomnia active compounds, accentuate cardiac and oral toxicity from natural sources. A comprehensive approach was designed to study cancer. Histone deacetylase is a relatively new class of anti-cancer agents. The recent trend prevailing nowadays is to fight cancer with natural products, which also benefit for secondary risk factor and this trend is increasing day by day. Therefore, Achillea kamelinii oil extract which contain heptadecanoic acid and methyl-10-methylundecanoate were selected for current study. The gas chromatography- mass spectrophotometric method was used for the identification of these compounds. Computational methods were applied to identify Histone deacetylase’s inhibitory active sites, and heptadecanoic acid and methyl 10-methylundecanoate were selected for checking their anti-cancer activities. Molecular docking results revealed that heptadecanoic acid interacts with histone decetylase more effectively than methyl 10-methylundecanoate. Both ligands have the ability to merge with the active sites of histone deacetylase. Oral toxicity results, cardiac toxicity, blood brain barrier, skin sensitivity-and chemical properties of ligands were tabulated. The oil merge ingredients of plant may be treated as prospective new anti-cancer, anti-inflammation, Result leishmanial bioassay of 0.56 mg/mL IC50 against.
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Kamelinii Oil Extract.
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Kailuan Cohort study. Public Health.2023; 223:209-216.
25. Charalambous, A., et al., Cancer-related fatigue and sleep deficiency in cancer care continuum:
concepts, assessment, clusters, and management. Support Care Cancer 2019; 27:2747-2753.
26. Han, J., et al.Mind-body therapies for sleep disturbance among patients with cancer: A systematic
review and meta-analysis. Complementary Therapies in Medicine 2023; 75: 102954.
27. Mancus, G., et al. Nature-Based Therapies for Sleep Disorders in People Living with Human
Immunodeficiency Virus. Nursing Clinics of North America 2021; 56:189-202.
28. Wang, X., et al. Vegetarians have an indirect positive effect on sleep quality through depression
condition 2023 ;13:7210.
29. Maghembe RS. Plants effective against insomnia and sleep apnea. In: Mtewa AG, Egbuna C
(Eds) Phytochemistry, the Military and Health. Elsevier; 2021. doi:https://doi.org/10.1016/B978-
0-12-821556-2.00010-4.
30. Bruni, O., et al. Herbal Remedies and Their Possible Effect on the GABAergic System and
Sleep.2021;13: 530.
31. Lancel, M., T.A.M. Crönlein, and J. Faulhaber. Role of GABAA Receptors in Sleep Regulation.
Neuropsychopharmacolog 1996;15: 63-74.
32. Ghit, A., et al. GABAA receptors: structure, function, pharmacology, and related disorders.
Journal of Genetic Engineering and Biotechnology 2021; 19 :123.
33. Gottesmann, C., GABA mechanisms and sleep. Neuroscience 2002;111: 231-9.
34. Braga, R.C., et al., Pred-hERG: A Novel web-Accessible Computational Tool for Predicting
Cardiac Toxicity. Mol Inform 2015;34: 698-701.
35. Ephros, M. and N.E. Aronson. Leishmania Species (Leishmaniasis), in Principles and Practice
of Pediatric Infectious Diseases (Sixth Edition), S.S. Long, Editor, Elsevier: Philadelphia.
2023;1354-1364.
36. Kumar, A. Current status of Leishmania vaccine and problems to be solved, in Visceral
Leishmaniasis, A. Kumar, Editor., Academic Press.2021; 117-135.
37. Tulloch, L.B., et al. Structure-Based Design of Pteridine Reductase Inhibitors Targeting African
Sleeping Sickness and the Leishmaniases. Journal of Medicinal Chemistry 2010; 53: 221-229.
38. Choudhary, M.I. and W.J. Thomsen, Bioassay techniques for drug development. 2001; CRC
Press.
39. Borba, J.V.B., et al. Pred-Skin: A Web Portal for Accurate Prediction of Human Skin Sensitizers.
Chemical Research in Toxicology 2021;34:258-267
oil and fatty acid patterns of some Achillea species from Iran-Chemotaxonomy and nutraceutical
approaches. Biochemical Systematics and Ecology 2023; 109:104678.
https://doi.org/10.1016/j.bse.2023.104678.
2. Didem Deliorman Orhan Chapter 25 - May Achillea Species Be a Source of Treatment for
Diabetes Mellitus .Bioactive Food as Dietary Interventions for Diabetes (Second Edition),
Academic Press, 2019; 375-386, doi;https://doi.org/10.1016/B978-0-12-813822-9.00025-4.
3. J.K. Aronson. Asteraceae, Meyler's Side Effects of Drugs (Sixteenth Edition), Elsevier, 2016;
https://doi.org/10.1016/B978-0-444-53717-1.00335-8.Isolation, Identification & Pre-Clinical Computational Screening Of Phytochemicals Compounds From The Achillea
Kamelinii Oil Extract.
4. Timur Hakan Barak, Inci Kurt-Celep, Hafize Dilek-Tepe, Hilal Bardakcı, Galip Akaydın, Erdem
Yesilada, Engin Celep . In vitro assessment of dermatological activity potential of Achillea
clypeolata Sm. in H2O2-treated human dermal fibroblasts. South African Journal of Botany 2023;
160: 1-8. https://doi.org/10.1016/j.sajb.2023.06.048.
5. Fan, W., Zhang, L., Jiang, Q., Song, W., Yan, F., & Zhang, L. Histone deacetylase inhibitor
based prodrugs. European Journal of Medicinal Chemistry 2020; 203:112628. doi:
https://doi.org/10.1016/j.ejmech.2020.112628
6. Ediriweera, M. K., Tennekoon, K. H., & Samarakoon, S. R. Emerging role of histone deacetylase
inhibitors as anti-breast-cancer agents. Drug Discovery Today 2019; 24, 685-702. doi:
https://doi.org/10.1016/j.drudis.2019.02.003
7. Hrabeta, J., Stiborova, M., Adam, V., Kizek, R., & Eckschlager, T. Histone deacetylase inhibitors
in cancer therapy. A review. Biomedical Papers 2014; 158:161-169.
8. Lin, H. Y., Chen, C. S., Lin, S. P., Weng, J. R., & Chen, C. Targeting histone deacetylase in
cancer therapy. Medicinal research reviews 2006; 26: 397-413.
9. Gelband, H., & Sloan, F. A .Cancer control opportunities in low-and middle-income countries:
National Academies Press.2007.
10. Yarosh RA, Jackson CL, Anderson C, Nichols HB, Sandler DP .Sleep disturbances among cancer
survivors. Cancer Epidemiology 2023; 87: 102471. doi:https://doi.org/10.1016/j.canep.
2023.102471
11. Reuter S, Gupta SC, Chaturvedi MM, Aggarwal BB . Oxidative stress, inflammation, and
cancer: How are they linked? Free Radical Biology and Medicine 2010; 49: 1603-1616.
doi:https://doi.org/10.1016/j.freeradbiomed.2010.09.006
12. Herbal medicines .In: Aronson JK (Ed) Meyler's Side Effects of Drugs (Sixteenth Edition).
Elsevier, Oxford, 2016. .doi:https://doi.org/10.1016/B978-0-444-53717-1.00842-8
13. Hanwell, M. D., Curtis, D. E., Lonie, D. C., Vandermeersch, T., Zurek, E., & Hutchison, G. R.
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform. Journal
of Cheminformatics; 2012; 4. doi: 10.1186/1758-2946-4-17
14. Banerjee, P., Eckert, A. O., Schrey, A. K., & Preissner, R. ProTox-II: a webserver for the
prediction of toxicity of chemicals. Nucleic acids research 2018; vol.46: 257-263. doi:
10.1093/nar/gky318
15. Daina, A., Michielin, O., & Zoete, V. Swiss ADME: a free web tool to evaluate
pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules.
Scientific Reports 2017; 7: 42717. doi: 10.1038/srep42717
16. Braga, R. C., Alves, V. M., Silva, M. F. B., Muratov, E., Fourches, D., Lião, L. M., Andrade, C.
H. Pred-hERG: A Novel web-Accessible Computational Tool for Predicting Cardiac Toxicity.
Molecular informatics 2015; 34: 698-701. doi: 10.1002/minf.201500040
17. Liu, H., Wang, L., Lv, M., Pei, R., Li, P., Pei, Z., Wang, Y., Su, W., & Xie, X. Q. AlzPlatform:
an Alzheimer's disease domain-specific chemogenomics knowledgebase for polypharmacology
and target identification research. Journal of chemical information and modeling 2014; 541050–
1060. https://doi.org/10.1021/ci500004h
18. Pettersen, E. F., Goddard, T. D., Huang, C. C., Couch, G. S., Greenblatt, D. M., Meng, E. C., &
Ferrin, T. E, .UCSF Chimera a visualization system for exploratory research and analysis. Journal
of computational chemistry 2004; 25: 1605-1612.
19. Kiss, R., Sandor, M. and Szalai, F.A. A public web service for drug discovery. J. Cheminform
2012; 4. http://mcule.com
20. Grosdidier, Aurelien, Vincent Zoete, and Olivier Michielin. Swiss Dock, a protein-small
molecule docking web service based on EADock DSS." Nucleic acids research 2019; 39: 270-
277.
21. Liu, H., Wang, L., Lv, M., Pei, R., Li, P., Pei, Z., & Xie, X. Q.AlzPlatform: an Alzheimer’s
disease domain-specific chemogenomics knowledgebase for polypharmacology and target
identification research. Journal of chemical information and modeling 2014 ;54: 1050-1060.Isolation, Identification & Pre-Clinical Computational Screening Of Phytochemicals Compounds From The Achillea
Kamelinii Oil Extract.
22. Mogavero, M.P., et al. Sleep disorders and cancer: State of the art and future perspectives.
Sleep Med Rev 2021;56: 101409.
23. Trill, M.D.J.E.J.o.C.S. Anxiety and sleep disorders in cancer patients 2013; 11, 216-224.
24. Li, W., et al. Self-reported sleep disorders and the risk of all cancer types: evidence from the
Kailuan Cohort study. Public Health.2023; 223:209-216.
25. Charalambous, A., et al., Cancer-related fatigue and sleep deficiency in cancer care continuum:
concepts, assessment, clusters, and management. Support Care Cancer 2019; 27:2747-2753.
26. Han, J., et al.Mind-body therapies for sleep disturbance among patients with cancer: A systematic
review and meta-analysis. Complementary Therapies in Medicine 2023; 75: 102954.
27. Mancus, G., et al. Nature-Based Therapies for Sleep Disorders in People Living with Human
Immunodeficiency Virus. Nursing Clinics of North America 2021; 56:189-202.
28. Wang, X., et al. Vegetarians have an indirect positive effect on sleep quality through depression
condition 2023 ;13:7210.
29. Maghembe RS. Plants effective against insomnia and sleep apnea. In: Mtewa AG, Egbuna C
(Eds) Phytochemistry, the Military and Health. Elsevier; 2021. doi:https://doi.org/10.1016/B978-
0-12-821556-2.00010-4.
30. Bruni, O., et al. Herbal Remedies and Their Possible Effect on the GABAergic System and
Sleep.2021;13: 530.
31. Lancel, M., T.A.M. Crönlein, and J. Faulhaber. Role of GABAA Receptors in Sleep Regulation.
Neuropsychopharmacolog 1996;15: 63-74.
32. Ghit, A., et al. GABAA receptors: structure, function, pharmacology, and related disorders.
Journal of Genetic Engineering and Biotechnology 2021; 19 :123.
33. Gottesmann, C., GABA mechanisms and sleep. Neuroscience 2002;111: 231-9.
34. Braga, R.C., et al., Pred-hERG: A Novel web-Accessible Computational Tool for Predicting
Cardiac Toxicity. Mol Inform 2015;34: 698-701.
35. Ephros, M. and N.E. Aronson. Leishmania Species (Leishmaniasis), in Principles and Practice
of Pediatric Infectious Diseases (Sixth Edition), S.S. Long, Editor, Elsevier: Philadelphia.
2023;1354-1364.
36. Kumar, A. Current status of Leishmania vaccine and problems to be solved, in Visceral
Leishmaniasis, A. Kumar, Editor., Academic Press.2021; 117-135.
37. Tulloch, L.B., et al. Structure-Based Design of Pteridine Reductase Inhibitors Targeting African
Sleeping Sickness and the Leishmaniases. Journal of Medicinal Chemistry 2010; 53: 221-229.
38. Choudhary, M.I. and W.J. Thomsen, Bioassay techniques for drug development. 2001; CRC
Press.
39. Borba, J.V.B., et al. Pred-Skin: A Web Portal for Accurate Prediction of Human Skin Sensitizers.
Chemical Research in Toxicology 2021;34:258-267
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Jun 28, 2024
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How to Cite
Muhammad Aziz, Muhammad Anwar, & Ashif sajjad. (2024). ISOLATION, IDENTIFICATION & PRE-CLINICAL COMPUTATIONAL SCREENING OF PHYTOCHEMICALS COMPOUNDS FROM THE ACHILLEA KAMELINII OIL EXTRACT. Journal of Population Therapeutics and Clinical Pharmacology, 31(6), 2001-2009. https://doi.org/10.53555/jptcp.v31i6.6125
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Author Biographies
Muhammad Aziz
Institute of Biochemistry University of Balochistan, Quetta, Pk.
Muhammad Anwar
Institute of Biochemistry University of Balochistan, Quetta, Pk
Ashif sajjad
Institute of Biochemistry University of Balochistan, Quetta, Pk
How to Cite
Muhammad Aziz, Muhammad Anwar, & Ashif sajjad. (2024). ISOLATION, IDENTIFICATION & PRE-CLINICAL COMPUTATIONAL SCREENING OF PHYTOCHEMICALS COMPOUNDS FROM THE ACHILLEA KAMELINII OIL EXTRACT. Journal of Population Therapeutics and Clinical Pharmacology, 31(6), 2001-2009. https://doi.org/10.53555/jptcp.v31i6.6125