3,3-dimethyl-octane from Physalis peruviana as promising anti-DENV via ADMET prediction of pkCSM open webserver

  • Muhammad Evy Prastiyanto Universitas Muhammadiyah Semarang
  • Rofiatun Solekha Universitas Muhammadiyah Lamongan
  • Laila Ainur Rohmah Universitas Muhammadiyah Lamongan
  • Yuanita Rachmawati Universitas Islam Negeri Sunan Ampel
  • Nur Sofiatul Aini Universitas Negeri Surabaya
Keywords: 3,3-dimethyl-octane, Physalis peruviana, dengue fever, DENV, Dengue

Abstract

Dengue is caused by the dengue virus (DENV) and being prevalent in 100 tropical and subtropical countries including Indonesia. This disease is spread by Aedes mosquitoes. There is currently no clinically authorized medicine to treat the dengue fever. Physalis peruviana has ethnomedicine application and noted for its antioxidant activities. This study purpose to investigate the pharmacokinetics or ADMET of anti-DENV from leaf parts of P. peruviana. The phytoconstituents data were gathered from multiple sources. The drug property and ADMET prediction were assessed using pkCSM. Following online screening, 3,3-dimethyl-octane functioned as predictive anti-DENV therapeutic candidate. Further dry and wet lab studies are needed to validate this finding.

Downloads

Download data is not yet available.

References

Mitra A, Mawson A. Neglected tropical diseases: epidemiology and global burden. Trop Med Infect Dis. 2017;2(3):36. doi:10.3390/tropicalmed2030036

Lee M, Wu Y, Poh C. Molecular mechanisms of antiviral agents against dengue virus. Viruses. 2023;15(3):705. doi:https://doi.org/10.3390/v15030705

World Health Organization. Dengue - Global situation. World Health Organization. Published 2023. Accessed May 7, 2024. https://www.who.int/emergencies/disease-outbreak-news/item/2023-DON498

Bhatt S, Gething P, Brady O, et al. The global distribution and burden of dengue. Nature. 2013;496(7446):504-507. doi:10.1038/nature12060

Low J, Sung C, Wijaya L, et al. Efficacy and safety of celgosivir in patients with dengue fever (CELADEN): a phase 1b, randomised, double-blind, placebo-controlled, proof-of-concept trial. Lancet Infect Dis. 2014;14(8):706-715. doi:https://doi.org/10.1016/S1473-3099(14)70730-3

Tricou V, Minh N, Van T, et al. A randomized controlled trial of chloroquine for the treatment of dengue in Vietnamese adults. PLoS Negl Trop Dis. 2012;6(6):e785. doi:10.1371/annotation/8683caec-b309-46d7-bc47-dc9cc27108e4

Whitehorn J, Nguyen C, Khanh L, et al. Lovastatin for the treatment of adult patients with dengue: a randomized, double-blind, placebo-controlled trial. Clin Infect Dis. 2015;62:468-476. doi:https://doi.org/10.1093/cid/civ949

Kasali F, Tusiimire J, Kadima J, Tolo C, Weisheit A, Agaba A. Ethnotherapeutic uses and phytochemical composition of Physalis peruviana L.: an overview. Sci World J. 2021;2021:5212348. doi:10.1155/2021/5212348

Zhang W-N, Tong W-Y. Chemical constituents and biological activities of plants from the Genus Physalis. Chem Biodivers. 2016;13(1):48-65. doi:10.1002/cbdv.201400435

Singh N, Singh S, Maurya P, et al. An updated review on Physalis peruviana fruit: cultivational, nutraceutical and pharmaceutical aspects. Indian J Nat Prod Resour. 2019;10(2):97-110.

Mazova N, Popova V, Stoyanova A. Phytochemical composition and biological activity of Physalis spp.: a mini-review. Food Sci Appl Biotechnol. 2020;3(1):56-70.

Yeni, Supandi, Merdekawati F. In silico toxicity prediction of 1-phenyl-1-(quinazolin-4-yl) ethanol compounds by using Toxtree, pkCSM and preADMET. Pharmaciana. 2018;8(2):205-216. doi: 10.12928/pharmaciana.v8i2.9508

Yeni Y, Rachmania RA. The prediction of pharmacokinetic properties of compounds in Hemigraphis alternata (Burm.F.) T. Ander leaves using pkCSM. Indones J Chem. 2022;22(4):1081-1089. doi:10.22146/ijc.73117

Pires DEV, Blundell TL, Ascher DB. pkCSM: predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. J Med Chem. 2015;58(9):4066-4072. doi:10.1021/acs.jmedchem.5b00104

Nafisah W, Fatchiyah, Widyananda M, et al. Potential of bioactive compound of Cyperus rotundus L. rhizome extract as inhibitor if PD-L1/PD-1 interaction: an in silico study. Agric Nat Resour. 2022;56(751-760). doi:10.34044/j.anres.2022.56.4.09

Tripathy D, Nayak B, Mohanty B, Mishra B. Solid dispersion: a technology for improving aqueous solubility of drug. J Pharm Adv Res. 2019;2(7):577-586.

Henriques J, Falé P, Pacheco R, Florêncio M, Serralheiro M. Phenolic compounds from Actinidia deliciosa leaves: Caco-2 permeability, enzyme inhibitory activity and cell protein profile studies. J King Saud Univ - Sci. 2018;30(4):513-518. doi:https://doi.org/10.1016/j.jksus.2017.07.007

Pecoraro B, Tutone M, Hoffman E, Hutter V, Almerico A, Traynor M. Predicting skin permeability by means of computational approaches: reliability and caveats in pharmaceutical studies. J Chem Inf Model. 2019;59(5):159-171. doi:10.1021/acs.jcim.8b00934

Ju F, Ran Y, Zhu L, et al. Increased BBB permeability enhances activation of microglia and exacerbates loss of dendritic spines after transient global cerebral ischemia. Front Cell Neurosci. 2018;12:236. doi:10.3389/fncel.2018.00236

Bhosle V, Altit G, Autmizguine J, S Chemtob. Basic pharmacologic principles. In: Polin R, Abman S, Rotwich D, Benitz W, Fox W, eds. Fetal and Neonatal Physiology. 5th ed. Elsevier Health Science; 2016:187-201. doi:10.1016/b978-0-323-35214-7.00018-4

Published
2024-07-07
How to Cite
Prastiyanto, M. E., Solekha, R., Rohmah, L. A., Yuanita Rachmawati, & Aini, N. S. (2024). 3,3-dimethyl-octane from Physalis peruviana as promising anti-DENV via ADMET prediction of pkCSM open webserver. Genbinesia Journal of Biology, 3(1), 23-30. https://doi.org/10.55655/genbinesia.v3i1.63