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All Journal JFIOnline Jurnal Ilmu Kefarmasian Indonesia Jurnal Jamu Indonesia Proceeding of Mulawarman Pharmaceuticals Conferences Jurnal Farmasi Indonesia Indonesian Journal of Jamu
Martati, Titiek
UNIVERSITAS PANCASILA
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemistry Health Professions Immunology & microbiology Medicine & Pharmacology Public Health Other

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In Silico Study of Bioactive Compounds in Herba Sambiloto (Andrographis paniculata Burm. F. Nees) as HIV-1 Reverse Transcriptase Inhibitor Prasetiyo, Andri; Martati, Titiek; Saputra, Putri Windari
Jurnal Jamu Indonesia Vol. 9 No. 2 (2024): Jurnal Jamu Indonesia
Publisher : Tropical Biopharmaca Research Center, IPB University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29244/jji.v9i2.300

Abstract

A medicinal plant known as sambiloto (Andrographis paniculata Burm. F. Nees) contains certain active compounds that potentially are anti-HIV. However, it is not yet known which compounds are involved in inhibiting HIV activity. This study aimed to identify potentially active compounds from the sambiloto plant that could inhibit the HIV-1 reverse transcriptase enzyme using the in-silico method. In silico methods that will be carried out are internal validation, molecular docking, ADMET prediction, and molecular dynamics. The molecular docking results showed that the five best compounds have potential as anti-HIV drugs compared to efavirenz with the rerank score -152.119 until -125.177 kcal/mol. In contrast, the rerank score of the comparison ligand is -94.7639 kcal/mol. The ADMET prediction showed that the selected compounds have a good pharmacokinetics profile and are nontoxic. The molecular dynamic results showed that deoxy-11,12-didehydroandrographiside and andropraphiside are stable and have potential as anti-HIV drugs with average RMSD values of 1.88 and 2.02 Å while the comparison ligand is 1.67 Å.
In Silico Analysis of Antiviral Activity of Analog Curcumin Compounds Mulatsari, Esti; Martati, Titiek; Mumpuni, Esti; Dewi, Nidya Luciana
Jurnal Jamu Indonesia Vol. 5 No. 3 (2020): Jurnal Jamu Indonesia
Publisher : Tropical Biopharmaca Research Center, IPB University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29244/jji.v5i3.173

Abstract

Some studies state that curcumin analog compounds can improve the bioavailability and biological activity of curcumin. One of the methods to predict the bioactivity of curcumin was computational using molecular docking method. This study has done bioactivity tests of curcumin analog compounds as antiviral using the molecular docking method with the software used are PLANTS, YASARA, MarvinSketch, and Pymol for visualization. This study used analog curcumin compounds derived from previous research. This study used five different viral reseptor types. The maraviroc, docosanol, ribavirin, and zanamivir were used as compound control in this research. The validated target protein consists of 5 (five) receptors with PDB codes 1V2I, 4WEG, 2HWI, 2QAD, and 3ALP. Based on this research, compounds that are predicted active as antiviral on each receptors that are: 2,5-bis(3,5-ditertbutyl-4-hydroxy benzyl)cyclopentanone (1V2I), 1,7- diphenyl-1,6-heptadiene-3,5-dione (4WEG), 1,7-bis(3,4-dibenzyloxiphenyl)-1,6-heptadiene-3,5-dione (2HWI), and 2,5-bis(3,5-ditertbutyl-4-hydroxybenzyl)cyclopentanone (3ALP).
In Silico Study of Bioactive Compounds in Herba Sambiloto (Andrographis paniculata Burm. F. Nees) as HIV-1 Reverse Transcriptase Inhibitor Prasetiyo, Andri; Martati, Titiek; Saputra, Putri Windari
Jurnal Jamu Indonesia Vol. 9 No. 2 (2024): Jurnal Jamu Indonesia
Publisher : Tropical Biopharmaca Research Center, IPB University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29244/jji.v9i2.300

Abstract

A medicinal plant known as sambiloto (Andrographis paniculata Burm. F. Nees) contains certain active compounds that potentially are anti-HIV. However, it is not yet known which compounds are involved in inhibiting HIV activity. This study aimed to identify potentially active compounds from the sambiloto plant that could inhibit the HIV-1 reverse transcriptase enzyme using the in-silico method. In silico methods that will be carried out are internal validation, molecular docking, ADMET prediction, and molecular dynamics. The molecular docking results showed that the five best compounds have potential as anti-HIV drugs compared to efavirenz with the rerank score -152.119 until -125.177 kcal/mol. In contrast, the rerank score of the comparison ligand is -94.7639 kcal/mol. The ADMET prediction showed that the selected compounds have a good pharmacokinetics profile and are nontoxic. The molecular dynamic results showed that deoxy-11,12-didehydroandrographiside and andropraphiside are stable and have potential as anti-HIV drugs with average RMSD values of 1.88 and 2.02 Å while the comparison ligand is 1.67 Å.
Co-Authors AHMAD MUSIR Andika Muhammad Hidayat Andri Prasetiyo Atmi Wirasti BERNARD EDWARD Dewi, Nidya Luciana Erlindha Gangga Esti Mumpuni Esti Mumpuni, Esti Faizatun Gigin Devita S. Hidayat, Andika Muhammad I WAYAN REDJA June Mellawati Liliek Nurhidayati Maryanto, Kenny Miftahurrohmah, Nur Mulatsari, Esti Murti Winanti Nidya Luciana Dewi Nofanti Sandra Saputra, Putri Windari Sarah Anindita Sunarhadijoso Soenarjo Yunahara Farida