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Journal of Tropical Pharmacy and Chemistry
Published by Universitas Mulawarman
ISSN : 20877099     EISSN : 24076090     DOI : -
Core Subject : Health, Science, Agriculture, Engineering,
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Medicine & Pharmacology Public Health
Journal of Tropical Pharmacy and Chemistry is a Biannual, international, open access (Indexed in DOAJ, Crossref, SINTA, PKP Index, BASE, Moraref, Google Scholar), journal dedicated to various disciplines of pharmaceutical and allied sciences. Journal of Tropical Pharmacy and Chemistry (ISSN-p: 2087-7099, ISSN-e: 2407-6090), The journal had been established in 2010, and online publication was begun in 2014. Since 2018, the journal has been published in English by Faculty of Pharmacy, Universitas Mulawarman (UNMUL) Samarinda, Indonesia in and only receives manuscripts in English.
Arjuna Subject : -
Articles 252 Documents
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Molecular Docking Study of Nigella sativa Alkaloid Compounds as the Inhibitor of Papain-Like Protease SARS-CoV-2 Gusnia Meilin Gholam; Iman Akhyar Firdausy
Journal of Tropical Pharmacy and Chemistry Vol. 7 No. 1 (2023): J. Trop. Pharm. Chem.
Publisher : Faculty of Pharmacy, Universitas Mulawarman, Samarinda, Indonesia, 75117, Gedung Administrasi Fakultas Farmasi Jl. Penajam, Kampus UNMUL Gunung Kelua, Samarinda, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.25026/jtpc.v7i1.420

Abstract

SARS-CoV-2 causes about 66% of China’s Wuhan market workers to experience fever, dry cough, and fatigue. Black cumin (Nigella sativa) is a plant with many benefits to cure many illnesses like hypertension, headache, infection, and inflammation. This study aimed to investigate the inhibition by compounds belonging to the Alkaloid group from Black Cumin Seed to inhibit PLpro activity as a target for SARS-CoV-2. The study used five alkaloid compounds ((2E,4E)-Decadienal, (2E,4Z)-Decadienal, Nigellicine, Nigellidine, and Nigellimine) from the Black cumin seed and a PLpro SARS-CoV-2 receptor (PDB ID: 6WX4). The methods used are ligand and receptor preparation, grid box validation, molecular docking, 2D and 3D visualisation, and data analysis using Gibbs free energy, type of interaction, and contact of amino acid residues data. This study used YASARA structure and BIOVIA Discovery Studio. The results showed that Nigellidine has the highest Gibbs free energy with a -2.67 kcal/mol score, higher than VIR251. PLpro has a catalytic triad at Cys111, His272, and Asp286 residues, the compound that binds to the active site is Nigellicine found at amino acid Cys111 with Pi-Sulfur.
Molecular Docking and Molecular Dynamics Simulation using Monascus sp. as a Candidate Cervical Cancer Drug Anna Yuliana; Ira Rahmiyani; Cindi Kartika
Journal of Tropical Pharmacy and Chemistry Vol. 7 No. 1 (2023): J. Trop. Pharm. Chem.
Publisher : Faculty of Pharmacy, Universitas Mulawarman, Samarinda, Indonesia, 75117, Gedung Administrasi Fakultas Farmasi Jl. Penajam, Kampus UNMUL Gunung Kelua, Samarinda, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.25026/jtpc.v7i1.432

Abstract

Cervical cancer is the fourth most common female cancer worldwide and results in over 300000 deaths globally. Given that HPV prophylactic vaccines do not exert a therapeutic effect in individuals previously infected, it is unlikely that HPV-associated cancers will be eradicated in the coming years. Therefore, there is an emerging need for the development of anti-HPV drugs. The purpose of this study is to find out Monascus sp. as cervical anticancer using molecular docking and dynamics methods. The results of docked with AutodockTools were visualized with Pymol, analyzed the effectiveness using the Ramachandran plot. The docking results show that there are 2 pigments that have lower G than raloxifen in estrogen receptor beta with the lowest G indicated by the pigment Monascin and Ankaflavin, which is -6.94 kcal/mol with Ki value of 39.49 nM and -6.22 kcal/mol with Ki value of 27.78 nM. The results of molecular dynamics, Ankaflavin and Monascin have good stability at estrogen receptor beta because the outlier area has a value 11.722% and 10.256%. And the amino acid residues in the most preferred area were 68.864% and 70.330%. In addition, Monascopyridine B and Monascuspiloin pigments showed good and stable results at the EGFR receptor because the outlier areas were 14.692% and 10.623%. And the amino acid residues in the most-favored region were 65.403% and 73.260%. Based on the results of this study, we predict that Ankaflavin, Monascin, Monascopyridine B and Monascuspiloin can be used as new cervical anticancer candidates after validated with in vitro and in vivo tests.

Page 26 of 26 | Total Record : 252

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