ADMET Screening of Sambucus nigra as Antiviral Agent Through Computational Simulation
Keywords:
Bioactive, HPV, Inhibitor, Molecular Docking, Nigella sativaAbstract
Sambucus nigra L. (Elderberry) can be used as a source of antiviral compounds. Previously this medicinal plant was commonly used to fight influenza virus infections that cause flu and cough. Some preliminary research studies showed antiviral activity in Sambucus nigra L. extracts. Sambucus nigra L are used as antiviral agents that work effectively, it is important to do absorption, distribution, metabolism, excretion, and toxicity (ADMET) screening, the analysis aims to evaluate and predict the pharmacokinetic and toxicological properties of query compounds. ADMET screening method refers to a way of evaluating the pharmacokinetic and toxicological properties of query compounds in an early stage of drug molecule development. ADMET method can be performed through three research approaches consisting of in silico, in vitro, and in vivo to obtain the pharmacokinetic and toxicological profile of a drug for further testing. The objective in this study is the identification of compounds from Sambucus nigra L. with ADMET properties to be effective antiviral agent candidates. The in silico method used in this study consists of retrieving compounds from the database, molecular visualization, druglikeness prediction, and toxicity assessment. Compounds from Sambucus nigra L. that can be used as antiviral drug candidates consist of catechin, epicatechin, narigenin, and quercetin. The four compounds act as drug-like molecule and have low toxicity. This can be recommended for further tests in identifying molecular mechanisms as antivirals through an in silico and in vitro approach
References
Baig A, Srinivasan H. SARS-CoV-2 Inhibitors from Nigella Sativa. Appl Biochem Biotechnol. 2022; 194(3): 1051-1090. DOI: 10.1007/s12010-021-03790-8.
Benet LZ, Hosey CM, Ursu O, Oprea TI. BDDCS, the Rule of 5 and drugability. Adv Drug Deliv Rev. 2016;101:89-98. DOI: 10.1016/j.addr.2016.05.007.
Ansori ANM, Fadholly A, Proboningrat A, Antonius Y, Hayaza S, Susilo RJ, Inayatillah B, Sibero MT, Naw SW, Posa GAV, Sucipto TH, Soegijanto S. Novel Antiviral Investigation of Annona squamosa Leaf Extract against the Dengue Virus Type-2: In vitro Study. Phcog J. 2021; 13(2): 456-462. DOI: 10.5530/pj.2021.13.58
Ansori AN, Kharisma VD, Parikesit AA, Dian FA, Probojati RT, Rebezov M, Scherbakov P, Burkov P, Zhdanova G, Mikhalev A, Antonius Y, Pratama MRF, Sumantri NI, Sucipto TH, Zainul R. Bioactive Compounds from Mangosteen (Garcinia mangostana L.) as an Antiviral Agent via Dual Inhibitor Mechanism against SARS-CoV- 2: An In Silico Approach. Phcog J. 2022; 14(1): 85-90. DOI: 10.5530/pj.2022.14.12
Wijaya RM, Hafidzhah MA, Kharisma VD, Ansori ANM, Parikesit AP. COVID-19 In Silico Drug with Zingiber officinale Natural Product Compound Library Targeting the Mpro Protein. Makara J Sci. 2021; 25(3): 5. DOI: 10.7454/mss.v25i3.1244
Fahmi M, Kharisma VD, Ansori ANM, Ito M. Retrieval and Investigation of Data on SARS-CoV-2 and COVID-19 Using Bioinformatics Approach. Adv Exp Med Biol. 2021; 1318: 839-857. DOI: 10.1007/978-3-030-63761-3_47.
Winarni D, Husna FN, Syadzha MF, Susilo RJK, Hayaza S, Ansori ANM, Alamsjah MA, Amin MNG, Wulandari PAC, Pudjiastuti P, Awang K. Topical Administration Effect of Sargassum duplicatum and Garcinia mangostana Extracts Combination on Open Wound Healing Process in Diabetic Mice. Scientifica. 2022; 2022: 9700794. DOI: 10.1155/2022/9700794.
Khairullah AR, Solikhah TI, Ansori ANM, Hanisia RH, Puspitarani GA, Fadholly A, Ramandinianto SC. Medicinal importance of Kaempferia galanga L. (Zingiberaceae): A comprehensive review. J Herbmed Pharmacol. 2021; 10: 281-288. DOI: 10.34172/jhp.2021.32
Kharisma VD, Probojati RT, Murtadlo AAA, Ansori ANM, Antonius Y, Tamam MB. Revealing Potency of Bioactive Compounds as Inhibitor of Dengue Virus (DENV) NS2B/NS3 Protease from Sweet Potato (Ipomoea batatas L.) Leaves. Indian J Forensic Med Toxicol. 2020; 15(1): 1627–1632. DOI: 10.37506/ijfmt.v15i1.13644
Kharisma VD, Agatha A, Ansori ANM, Widyananda MH, Rizky WC, Dings TGA, Derkho M, Lykasova I, Antonius Y, Rosadi I, Zainul R. Herbal combination from Moringa oleifera Lam. and Curcuma longa L. as SARS-CoV-2 antiviral via dual inhibitor pathway: A viroinformatics approach. J Pharm Pharmacogn Res. 2022; 10(1): 138-146.
Ansori ANM, Susilo RJK, Fadholly A, Hayaza S, Nugraha AP, Husen SA. Antidiabetes type 2 phytomedicine: Mangosteen (Garcinia Mangostana l.)-A review. Biochem Cell Arch. 2020; 20: 3173-3177. DOI: 10.35124/bca.2020.20.S1.3173
Khairullah AR, Solikhah TI, Ansori ANM, Fadholly A, Ramandinianto SC, Ansharieta R, Widodo A, Riwu KHP, Putri N, Proboningrat A, Kusala MKJ, Rendragraha BW, Putra ARS, Anshori A. A Review of an Important Medicinal Plant: Alpinia galanga (L.) Willd. Sys Rev Pharm. 2020; 11(10): 387-395. DOI: 10.31838/srp.2020.10.62
Kharisma VD, Widyananda MH, Ansori ANM, Nege AS, Naw SW, Nugraha AP Tea catechin as antiviral agent via apoptosis agonist and triple inhibitor mechanism against HIV-1 infection: A bioinformatics approach. J Pharm Pharmacogn Res. 9(4): 435-445.
Kharisma VD, Ansori ANM, Widyananda MH, Utami SL, Nugraha AP. Molecular simulation: The potency of conserved region on E6 HPV-16 as a binding target of black tea compounds against cervical cancer. Biochem Cell Arch. 2020; 20: 2795-2802. DOI: 10.35124/bca.2020.20.S1.2795
Widyananda MH, Pratama SK, Samoedra RS, Sari FN, Kharisma VD, Ansori ANM, Antonius Y (2021) Molecular docking study of sea urchin (Arbacia lixula) peptides as multi-target inhibitor for non-small cell lung cancer (NSCLC) associated proteins. J Pharm Pharmacogn Res 9(4): 484–496.
Tacharina MR, Ansori ANM, Plumeriastuti H, Kusnoto , Kurnijasanti R, Hestianah EP. Beneficial effect of grinting grass (Cynodon dactylon) on the streptozotocin induced diabetes mellitus in the mice. Indian Vet J. 2020; 97(4): 35-38.
Wahyuni DK, Ansori ANM, Vidiyanti F. GC-MS analysis of phytocomponents in methanolic extracts of leaf-derived callus of Justicia gendarussa Burm.f. Biosci Res. 2017;14(3):668-677.
Husen SA, Winarni D, Salamun, Ansori ANM, Susilo RJK, Hayaza S. Hepatoprotective Effect of Gamma-mangostin for Amelioration of Impaired Liver Structure and Function in Streptozotocin-induced Diabetic Mice. IOP Conf Ser: Earth Env Sci. 2019; 217(1): 012031. DOI: 10.1088/1755-1315/217/1/012031
Ansori ANM, Kusala MKJ, Irawan H, Putri N, Fadholly A, Proboningrat A, Rukmana Siti, Karni I, Anisa AK, Adrianto H. Citrus reticulata extract as biocides to control Aedes aegypti, the vector of dengue. Biosci Res. 2018; 15(3): 1661-1665.
Ansori ANM, Sucipto TH, Chylichcova S, Padmi H, Kharisma VD, Widyananda MH, Ullah E, Gumenyuk O, Prasedya ES, Sibero MT, Bratishko N, Zainul R. Macroalgae Bioactive Compounds for the Potential Antiviral of SARS-CoV-2: An In Silico Study. Journal of Pure and Applied Microbiology. 2022; 16(2): 1018-1027. DOI: 10.22207/JPAM.16.2.26
Fadholly A, Ansori ANM, Utomo B. Anticancer Effect of Naringin on Human Colon Cancer (WiDr Cells): In Vitro Study. Research Journal of Pharmacy and Technology. 2022; 15(2): 885-888. DOI: 10.52711/0974-360X.2022.00148
Dibha AF, Wahyuningsih S, Ansori ANM, Kharisma VD, Widyananda MH, Parikesit AA, Sibero MT, Probojati RT, Murtadlo AAA, Trinugroho JP, Sucipto TH, Turista DDR, Rosadi I, Ullah ME, Jakhmola V, Zainul R. Utilization of Secondary Metabolites in Algae Kappaphycus alvarezii as a Breast Cancer Drug with a Computational Method. Pharmacognosy Journal. 2022; 14(3): 536-543. DOI: 10.5530/pj.2022.14.68
Aini NS, Ansori ANM, Kharisma VD, Syadzha MF, Widyananda MH, Murtadlo AA, et al. Potential Roles of Purslane (Portulaca oleracea L.) as Antimetabolic Syndrome: A Review. Pharmacognosy Journal. 2022; 14(3): 710-714. DOI: 10.5530/pj.2022.14.90
Listiyani P, Kharisma VD, Ansori AN, Widyananda MH, Probojati RT, Murtadlo AA, et al. In Silico Phytochemical Compounds Screening of Allium sativum Targeting the Mpro of SARS-CoV-2. Pharmacognosy Journal. 2022; 14(3): 604-609. DOI: 10.5530/pj.2022.14.78
Naw SW, Probojati RT, Murtadlo, AAA, Ullah, ME. (2022). Computational Drug Design Study of Curcuma longa L. Compound as HPV-16 Antiviral Candidate Against Cervical Cancer. SAINSTEK International Journal on Applied Science, Advanced Technology and Informatics, 1(01), 1–6.
Ullah ME, Probojati RT, Murtadlo AAA, Tamam MB, Naw WR. Revealing of Antiinflamatory Agent from Zingiber officinale var. Roscoe via IKK-B Inhibitor Mechanism through In Silico Simulation. SAINSTEK International Journal on Applied Science, Advanced Technology and Informatics. 2022; 1(01): 14–19.
Ullah ME, Naw WR, Murtadlo AAA, Tamam MB, Probojati RT. Molecular Mechanism of Black Tea (Camellia sinensis) as SARS-CoV-2 Spike Glycoprotein Inhibitor through Computational Approach. SAINSTEK International Journal on Applied Science, Advanced Technology and Informatics. 2022; 1(01): 20–25.
Probojati RT, Murtadlo AAA, Ullah ME, Naw WR, Turista DDR. Molecular Docking Study of HIV-1 Antiretroviral Candidate via Reverse Transcriptase Inhibitor from Zingiber officinale var. Roscoe. SAINSTEK International Journal on Applied Science, Advanced Technology and Informatics. 2022; 1(01): 26–31.
Tamam MB, Naw WR, Ullah ME, Probojati RT, Murtadlo AAA, Turista DDR. Virtual Screening of Kaempferia galanga L. Bioactive Compounds as HPV-16 Antiviral Mechanism Through E6 Inhibitor Activity. SAINSTEK International Journal on Applied Science, Advanced Technology and Informatics. 2022; 1(01): 7–13.
Ansori ANM, Fadholly A, Hayaza S, Susilo RJK, Inayatillah B, Winarni D, Husen SA. A Review on Medicinal Properties of Mangosteen (Garcinia mangostana L.). Res J Pharm Techol. 2020; 13(2):974-982. doi: 10.5958/0974-360X.2020.00182.1
Husen SA, Wahyuningsih SPA, Ansori ANM, Hayaza S, Susilo RJK, Winarni D, Punnapayak H, Darmanto W. Antioxidant Potency of Okra (Abelmoschus esculentus Moench) Pods Extract on SOD Level and Tissue Glucose Tolerance in Diabetic Mice. Res J Pharm Technol. 12(12): 5683. doi: 10.5958/0974-360X.2019.00983.1
Husen SA, Setyawan MF, Syadzha MF, Susilo RJK, Hayaza S, Ansori ANM, Alamsjah MA, Ilmi ZN, Wulandari PAC, Pudjiastuti P, Awang P, Winarni D. A Novel Therapeutic effects of Sargassum ilicifolium Alginate and Okra (Abelmoschus esculentus) Pods extracts on Open wound healing process in Diabetic Mice. Research J. Pharm. and Tech 2020; 13(6): 2764-2770. doi: 10.5958/0974-360X.2020.00491.6
Kharisma VD, Kharisma SD, Ansori ANM, Kurniawan HP, Witaningrum AM, Fadholly A, Tacharina MR. Antiretroviral Effect Simulation from Black Tea (Camellia sinensis) via Dual Inhibitors Mechanism in HIV-1 and its Social Perspective in Indonesia. Res J Pharm Technol. 2021; 14(1): 455-460. doi: 10.5958/0974-360X.2021.00083.4
Fadholly A, Ansori ANM, Kharisma VD, Rahmahani J, Tacharina MR. Immunobioinformatics of Rabies Virus in Various Countries of Asia: Glycoprotein Gene. Res J Pharm Technol. 2021; 14(2): 883-886. doi: 10.5958/0974-360X.2021.00157.8
Ansori ANM, Fadholly A, Proboningrat A, Hayaza S, Susilo RJK, Naw SW, Posa GAV, Yusrizal YF, Sibero MT, Sucipto TH, Soegijanto S. In vitro antiviral activity of Pinus merkusii (Pinaceae) stem bark and cone against dengue virus type-2 (DENV-2). Res J Pharm Technol. 2021; 14(7):3705-8. doi: 10.52711/0974-360X.2021.00641
Ansori ANM, Kharisma VD, Fadholly A, Tacharina MR, Antonius Y, Parikesit AA. Severe Acute Respiratory Syndrome Coronavirus-2 Emergence and Its Treatment with Alternative Medicines: A Review. Research Journal of Pharmacy and Technology 2021; 14(10):5551-7. doi: 10.52711/0974-360X.2021.00967
Husen SA, Ansori ANM, Hayaza S, Susilo RJK, Zuraidah AA, Winarni D, Punnapayak H, Darmanto W. Therapeutic Effect of Okra (Abelmoschus esculentus Moench) Pods Extract on Streptozotocin-Induced Type-2 Diabetic Mice. Res J Pharm Technol. 2019; 12(8):3703-3708. doi: 10.5958/0974-360X.2019.00633.4
Ansori ANM, Kharisma VD, Solikhah TI. Medicinal properties of Muntingia calabura L.: A Review. Res J Pharm Technol. 2021; 14(8):4509-2. doi: 10.52711/0974-360X.2021.00784
Proboningrat A, Kharisma VD, Ansori ANM, Rahmawati R, Fadholly A, Posa GAV, Sudjarwo SA, Rantam FA, Achmad AB. In silico Study of Natural inhibitors for Human papillomavirus-18 E6 protein. Res J Pharm Technol. 2022; 15(3):1251-6. doi: 10.52711/0974-360X.2022.00209
Kharisma VD, Ansori ANM, Jakhmola V, Rizky WC, Widyananda MH, Probojati RT, Murtadlo AAA, Rebezov M, Scherbakov P, Burkov P, Matrosova Y, Romanov A, Sihombing MAEM, Antonius Y, Zainul R. Multi-strain human papillomavirus (HPV) vaccine innovation via computational study: A mini review. Res J Pharm Technol. 2022; 15(8).
