Screening of Phyllanthus niruri Root Phytoconstituents for Antibacterial, Antifungal, Anticancer, and Antiviral Activities by Molecular Docking Studies.
Antibacterial
Anticancer
Antifungal
Antiviral
Molecular docking
Phyllanthus niruri
Journal
Advances in experimental medicine and biology
ISSN: 0065-2598
Titre abrégé: Adv Exp Med Biol
Pays: United States
ID NLM: 0121103
Informations de publication
Date de publication:
2023
2023
Historique:
medline:
2
8
2023
pubmed:
1
8
2023
entrez:
31
7
2023
Statut:
ppublish
Résumé
The systematic exploitation of the structural variety of natural products is made possible by docking studies, which have been shown to be a crucial technique. This study's goal was to evaluate various activities for the chemicals in the root portion of Phyllanthus niruri. This plant's constituents are active in a variety of ways. In order to develop drugs, molecules with such a framework have been utilized as the lead. Schrodinger Maestro (v13.0) software was used to conduct a molecular docking analysis of root components with certain proteins linked to the illnesses. In comparison to commercially available conventional medications, molecular docking data also demonstrated greater scores. For additional docking investigations with distinct proteins, the root chemicals are assessed, that is, crystal structure of serine protease hepsin in complex with inhibitor [PDB ID:5 CE1] for antiviral activity, human topoisomerase II beta in complex with DNA and etoposide [PDB ID:3QX3], and crystal structure of E. coli GyraseB 24 kDa in complex with 4-(4-bromo-1H-pyrazol-1-yl)-6-[(ethylcarbamoyl)amino]-N-(pyridin-3-yl) pyridine-3-carboxamide [PDB ID: 6F86] for antibacterial activity, Cytochrome P450 14 alpha-sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with fluconazole [PDB ID:1EA1], and structure of yeast Sec14p with a picolinamide compound [PDB ID:6F0E] for antifungal activity and synthesis and biological evaluation of novel selective androgen receptor modulators (SARMs). Part II: Optimization of 4-(pyrrolidin-1-yl) benzonitrile derivatives [PDB ID: 5T8E] and Human Cytochrome P450 CYP17A1 in complex with Abiraterone [PD B ID:3RUK] for anticancer activity have been selected. Ritonavir's antiviral activity, ampicillin's ability to treat bacterial infections, fluconazole's ability to treat fungi, and dacarbazine's ability to treat cancer were utilized as benchmarks to assess the in silico outcomes and grading of virtual screening or molecular docking.
Identifiants
pubmed: 37525038
doi: 10.1007/978-3-031-31978-5_11
doi:
Substances chimiques
Antifungal Agents
0
Antiviral Agents
0
Fluconazole
8VZV102JFY
Anti-Bacterial Agents
0
Cytochrome P-450 Enzyme System
9035-51-2
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
133-147Informations de copyright
© 2023. The Author(s), under exclusive license to Springer Nature Switzerland AG.
Références
Giribabu, N., Rao, P. V., Kumar, K. P., Muniandy, S., Swapna Rekha, S., & Salleh, N. (2014). Aqueous extract of Phyllanthus niruri leaves displays in vitro antioxidant activity and prevents the elevation of oxidative stress in the kidney of streptozotocin-induced diabetic male rats. Evidence-Based Complementary and Alternative Medicine, 2014.
Porto, C. R., Soares, L. A., Souza, T. P., Petrovick, P. R., Lyra, I. L., Júnior, R. F. A., ... & Guerra, G. C. (2013). Anti-inflammatory and antinociceptive activities of Phyllanthus niruri spray-dried standardized extract. Reevista Brasileira de Farmacognosia, 23(1), 138–144.
Sathisha, A., Udupa, L., Rathnakar, U. P., Pal, P. G., Acharya, S. D., & Shastry, R. (2009). Anti -inflammatory and Analgesic activity of Phyllanthus niruri in Rodent models. Indian Drugs, 46(12), 50–53.
Mostofa, R., Ahmed, S., Begum, M., Rahman, S., Begum, T., Ahmed, S. U., ... & Begum, R. (2017). Evaluation of anti -inflammatory and gastric anti-ulcer activity of Phyllanthus niruri L.(Euphorbiaceae) leaves in experimental rats. BMC complementary and alternative medicine, 17(1), 1–10.
Mali, S. M., Sinnathambi, A., Kapase, C. U., Bodhankar, S. L., & Mahadik, K. R. (2011). Anti -arthritic activity of standardised extract of Phyllanthus amarus in Freund's complete adjuvant induced arthritis. Biomedicine & Aging Pathology, 1(3), 185–190.
Obidike, I., & Salawu, O. (2010). Antiplasmodial, anti-infleammatory and analgesic properties of chloroform soluble constituents of Phyllanthus niruri methanol extract. Planta Medica, 76(12), P691.
Shilpa, V. P., Muddukrishnaiah, K., Thavamani, B. S., Dhanapal, V., Arathi, K. N., Vinod, K. R., & Sreeranjini, S. R. (2018). In vitro immunomodulatory, antifungal, and antibacterial screening of Phyllanthus niruri against to human pathogenic microorganisms. Environmental Disease, 3(3), 63.
Manikkoth, S., Deepa, B., Joy, A. E., & Rao, S. N. (2011). Anticonvulsant activity of phyllanthus amarus in experimental animal models.
Wasnik, U., Singh, V., & Alli, M. (2014). Evaluation of the antidepressant effects of Phyllanthus amarus in Mice. International Journal of Pharmaceutical Sciences Review and Research, 6, 26–29.
Venkateswaran, P. S., Millman, I., & Blumberg, B. S. (2000). Effects of an extract from Phyllanthus niruri on hepatitis B and woodchuck hepatitis viruses: In vitro and in vivo studies (antiviral agent/Marmota monax/DNA polymerase/hepatitis B surface antigen/woodchuck hepatitis surface antigen). In Hepatitis B and The Prevention of Primary Cancer of The Liver: Selected Publications of Baruch S Blumberg (pp. 535–539).
Sharma, P., Parmar, J., Verma, P., Sharma, P., & Goyal, P. K. (2009). Anti-tumor activity of Phyllanthus niruri (a medicinal plant) on chemical-induced skin carcinogenesis in mice. Asian Pac J Cancer Prev, 10(6), 1089–1094.
Khanna, A. K., Rizvi, F., & Chander, R. (2002). Lipid lowering activity of Phyllanthus niruri in hyperlipemic rats. Journal of ethnopharmacology, 82(1), 19–22.
Ezeonwu, V. U. (2011). Antifertility Effects of Aqueous Extract of" Phyllanthus Niruri" in Male Albino Rats. Inquiries Journal, 3(09).
Sharma, V., Sharma, P. C., & Kumar, V. (2016). In silico molecular docking analysis of natural pyridoacridines as a nticancer agents. Adv Chem, 2016, 1–9.
Whitley, R. J., & Roizman, B. (2001). Herpes simplex virus infections. The lancet, 357(9267), 1513–1518.
Roizman, B. A. P. E. P. (2001). The family Herpesviridae: a brief introduction. Fields virology.
Knipe, D. M., & Cliffe, A. (2008). Chromatin control of herpes simplex virus lytic and latent infection. Nature reviews microbiology, 6(3), 211–221.
Van Lier, R. A., Ten Berge, I. J., & Gamadia, L. E. (2003). Human CD8+ T-cell differentiation in response to viruses. Nature Reviews Immunology, 3(12), 931–939.
Visintini Jaime, M. F., Redko, F., Muschietti, L. V., Campos, R. H., Martino, V. S., & Cavallaro, L. V. (2013). In vitro antiviral activity of plant extracts from Asteraceae medicinal plants. Virology journal, 10(1), 1–10.
Takeuchi, A., Sprinz, H., LaBrec, E. H., & Formal, S. B. (1965). Experimental bacillary dysentery. An electron microscopic study of the response of the intestinal mucosa to bacterial invasion. The American Journal of Pathology, 47(6), 1011.
Mel, D., Gangarosa, E. J., Radovanović, M. L., Arsić, B. L., & Litvinjenko, S. (1971). Studies on vaccination against bacillary dysentery: 6. Protection of children by oral immunization with streptomycin-dependent Shigella strains. Bulletin of the World Health Organization, 45(4), 457.
Kaur, S., Modi, N. H., Panda, D., & Roy, N. (2010). Probing the binding site of curcumin in Escherichia coli and Bacillus subtilis FtsZ–a structural insight to unveil antibacterial activity of curcumin. European journal of medicinal chemistry, 45(9), 4209–4214.
Fraga-Silva, T. F. D. C., Mimura, L. A. N., Leite, L. D. C. T., Borim, P. A., Ishikawa, L. L. W., Venturini, J., ... & Sartori, A. (2019). Gliotoxin aggravates experimental autoimmune encephalomyelitis by triggering neuroinflammation. Toexins, 11(8), 443.
Chakrabarti, A., Chatterjee, S. S., & MR, S. (2008). Overview of opportunistic fungal infections in India. Nippon Ishinkin Gakkai Zasshi, 49(3), 165–172.
Shankar, S. K., Mahadevan, A., Sundaram, C., Sarkar, C., Chacko, G., Lanjewar, D. N., ... & Radhakrishnan, V. V. (2007). Pathobiology of fungal infections of the central nervous system with special reference to the Indian scenario. Neurology India, 55(3), 198.
Chakrabarti, A., Chatterjee, S. S., Das, A., & Shivaprakash, M. R. (2011). Invasive aspergillosis in developing countries. Medical mycology, 49(Supplement_1), S35–S47.
Khoza, S., Moyo, I., & Ncube, D. (2017). Comparative hepatotoxicity of fluconazole, ketoconazole, itraconazole, terbinafine, and griseofulvin in rats. Journal of toxicology, 2017.
Siafaka, P. I., Üstündağ Okur, N., Mone, M., Giannakopoulou, S., Er, S., Pavlidou, E., ... & Bikiaris, D. N. (2016). Two d ifferent approaches for oral administration of voriconazole loaded formulations: Electrospun fibers versus β -cyclodextrin complexes. International journal of molecular sciences, 17(3), 282.
Abdellatiif, M. H., Ali, A., Ali, A., & Hussien, M. A. (2021). Computational studies by molecular docking of some antiviral drugs with COVID-19 receptors are an approach to medication for COVID-19. Open Chemistry, 19(1), 245–264.
Anza, M., Endale, M., Cardona, L., Cortes, D., Eswaramoorthy, R., Cabedo, N., ... & Palomino -Schätzlein, M. (2021). Cytotoxicity, antimicrobial activity, molecular docking, drug likeness and DFT analysis of benzo [c] phenanthridine alkaloids from roots of Zanthoxylum chalybeum. Biointerface Research in Applied Chemistry, 12(2), 1569–1586.
Aliye, M., Dekebo, A., Tesso, H., Abdo, T., Eswaramoorthy, R., & Melaku, Y. (2021). Molecular docking analysis and evaluation of the antibacterial and antioxidant activities of the constituents of Ocimum cufodontii. Scientific reports, 11(1), 1–12.
Al-Soud, Y. A., Alhelal, K. A., Saeed, B. A., Abu-Qatouseh, L., Al-Soud, H. H., Al-Ahmad, A. A. H., ... & Qawasmeh, R. A. (2021). Synthesis, anticancer activity and molecular docking studies of new 4-nitroimidazole derivatives. Arkivoc, 8, 296–309.
Can, N. Ö., Acar Çevik, U., Sağlık, B. N., Levent, S., Korkut, B., Özkay, Y., ... & Koparal, A. S. (2017). Synthesis, molecular docking studies, and antifungal activity evaluation of new benzimidazole-triazoles as potential lanosterol 14α-demethylase inhibitors. Journal of Chemistry, 2017.
Luo, B., Li, D., Zhang, A. L., & Gao, J. M. (2018). Synthesis, antifungal activities and molecular docking studies of benzoxazole and benzothiazole derivatives. Molecules, 23(10), 2457.