Penambatan Molekul  Kandungan Eurycoma longifolia Jack. (Pasak bumi) terhadap Human Phosphodiesterase 5

Hadi, Sutarto; Anwar, Khoerul; Khairunnisa, Amalia; Komari, Noer

doi:10.20527/jps.v7i2.8731

Cited by 2 publications

(2 citation statements)

References 5 publications

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“…Docking score (Gibbs free energy) is a parameter to determine the strength of the ligand-receptor bond. If the value gets smaller (negative), the stronger the bond between the test ligand and the receptor [21]. The results from the molecular docking of alkaloid compounds against PLpro showed that Nigellidine had great strength to interact with the SARS-CoV-2 PLpro target receptor.…”

Section: Resultsmentioning

confidence: 99%

Molecular Docking Study of Nigella sativa Alkaloid Compounds as the Inhibitor of Papain-Like Protease SARS-CoV-2

Gholam,

Firdausy

2023

J. Trop. Pharm. Chem.

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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.

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Section: Resultsmentioning

confidence: 99%

Molecular Docking Study of Nigella sativa Alkaloid Compounds as the Inhibitor of Papain-Like Protease SARS-CoV-2

Gholam,

Firdausy

2023

J. Trop. Pharm. Chem.

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“…Some active compounds that are thought to have aphrodisiac activity are niloticin from the Eurycoma longifolia plant (Eurycoma longifolia Jack.) (Hadi et al, 2020), stigmasterol from purwoceng plant (Pimpinella alpina Molk) (Abdullah et al, 2021), protodioscin from rujak polo plant (Tribulus terrestris) (Maleki-Saghooni et al, 2020), Icariin from goat horn grass plants (Epimedium sp.) (Ganapathy et al, 2021), Yohimbine from yohimbe (Pausinystalia johimbe) plant (Brunetti et al, 2020) and ginsenoside from chinese ginseng plant (Panax ginseng Mayer) (Lin et al, 2022).…”

Section: Introductionmentioning

confidence: 99%

Effectiveness of Active Compounds of Herbal Plants as Aphrodisiacs Through Molecular Docking Against Human Phosphodiesterase-5 Receptors

Indratmoko¹,

Nurani

Wahyuningsih

et al. 2023

jppipa, pendidikan ipa, fisika, biologi, kimia

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Based on the evaluation of side effects the use of sildenafil as a human phosphodiesterase 5 inhibitor drug (HPDE5) has prompted the search for new compounds that have the potential to be aphrodisiacs. The purpose of this study was to determine the interaction of the active compounds nilocitin, stigmasterol, protodioscin, icariin, yohimbine, and ginsenoside against the HPDE5 receptor as an aphrodisiac. The method used in this study was experimental conducted in silico. The metabolite structure is downloaded from the PubChem application, the protein is downloaded from PDB (Protein Data Bank) with the code 2H42. The result of this study is that the active compound may interact with HPDE5 receptors. The interaction that occurs results in the formation of van der waals bonds, hydrogen, carbon hydrogen, sigma, sulfur cation anions, T-shape and alkyls. The active compounds each have a sildenafil bond energy of -9.5 kcal/mol; niloticin -7.8 kcal/mol; stigmasterol -10.7 kcal/mol; protodioscin -13.1 kcal/mol; icariin -11.1 kcal/mol; yohimbine -10.1 kcal/mol and ginsenoside -12.1 kcal/mol with RMSD 0. The interaction with the HPDE5 receptor results in the formation of the same amino acid residue as the comparison ligand. The residual equation shows that the compounds have the same activity and can be predicted as aphrodisiacs

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Penambatan Molekul Kandungan Eurycoma longifolia Jack. (Pasak bumi) terhadap Human Phosphodiesterase 5

Cited by 2 publications

References 5 publications

Molecular Docking Study of Nigella sativa Alkaloid Compounds as the Inhibitor of Papain-Like Protease SARS-CoV-2

Molecular Docking Study of Nigella sativa Alkaloid Compounds as the Inhibitor of Papain-Like Protease SARS-CoV-2

Effectiveness of Active Compounds of Herbal Plants as Aphrodisiacs Through Molecular Docking Against Human Phosphodiesterase-5 Receptors

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