Reverse Docking, Molecular Docking, Absorption, Distribution, and Toxicity Prediction of Artemisinin as an Anti-diabetic Candidate

Ruswanto, Ruswanto; Mardianingrum, Richa; Siswandono, Siswandono; Kesuma, Dini

doi:10.20884/1.jm.2020.15.2.579

Cited by 17 publications

(13 citation statements)

References 25 publications

(30 reference statements)

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“…Protein structure preparation was conducted using the BIOVIA Discovery Studio Visualizer v21.1.1.20298. Some of the steps for preparation included water removal, the addition of polar hydrogen, administration of Gasteiger charge, and separation of target proteins (NUDIX5) and the co-crystallized ligand ( 9CH ) [ 33 ].…”

Section: Methodsmentioning

confidence: 99%

Design, molecular docking, and molecular dynamics of thiourea-iron (III) metal complexes as NUDT5 inhibitors for breast cancer treatment

Ruswanto

Nofianti

Mardianingrum

et al. 2022

Heliyon

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Section: Methodsmentioning

confidence: 99%

Design, molecular docking, and molecular dynamics of thiourea-iron (III) metal complexes as NUDT5 inhibitors for breast cancer treatment

Ruswanto

Nofianti

Mardianingrum

et al. 2022

Heliyon

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“…The ligands were built in 2D using the ChemDraw Ultra 12.0 program, then converted into 3D and minimized energy using Chem3D. The ligands were protonated to produce a pH of 7.4 and the structural conformation was determined by conducting conformational explorations [21].…”

Section: Preparation Of Ligandsmentioning

confidence: 99%

Pharmacokinetic Predictions and Molecular Dynamic Analysis of Terpenoid and Flavonoid Compounds From Miana Leaves (Plectranthus Scutellarioides (L.) R. Br.) as an Antimalarial Candidates on Plasmepsin Ii Receptor

Tjitraresmi

APRIALI²,

NURVIANITA³

et al. 2022

Int J App Pharm

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Objective: This study aims to find antimalarial candidates from 32 terpenoids and three flavonoid compounds found in miana leaves in silico using plasmepsin protein as a receptor through docking simulations, molecular dynamics simulations, and pharmacokinetic predictions. Methods: The research was conducted in silico through molecular docking simulation, molecular dynamic simulations, analysis of potential compounds using Lipinski’s rule, and prediction of ADMET based on ligands. Results: The results showed isophytol had the best interaction with the plasmepsin II based on the low free binding energy (FBE) and led to hydrogen bonding with the plasmepsin II crucial amino acid, Asp34. Isophytol has the best result in molecular dynamic simulation. Based on pharmacokinetics predictions, toxicity, and Lipinski’s rule of five, most tested compounds, including isophytol, meet the criteria as a promising drug. Conclusion: Isophytol from miana leaves with plasmepsin II protein has the best and most stable interaction based on the results of molecular dynamic simulation, so this compound was a candidate for antimalarial drugs.

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“…Prediksi farmakokinetik dilakukan pada senyawa katekin dan evodionol pada situs pre-ADMET. Parameter sel Caco-2 menggambarkan transport difusi aktif dan pasif dari senyawa obat (Ruswanto et al, 2020). Parameter Caco-2 digunakan untuk memprediksi absorpsi obat melalui barrier sel epitel usus pada manusia (Kelutur, Mustarichie & Umar, 2020).…”

Section: Hasil Dan Pembahasanunclassified

Aktivitas Fraksi Air Kulit Batang Mahoni (Swietenia macrophylla King.) Dan Studi In Silico Senyawa Kimia Penghambat Enzim α-Glukosidase

Khaerunnisa

Djamil²,

Sulastri³

et al. 2022

IJPF

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Inhibition of the α-glucosidase can be used as antidiabetic therapy because it can reduce postprandial blood sugar levels. The stem bark of mahogany (Swietenia macrophylla King.) have properties as inhibitors of enzyme α-glucosidase. The purpose of this study was to determine the active compound of mahogany stem bark againstα-glucosidase enzyme in vitro and in silico. 96% ethanol extract of mahogany stem bark was partitioned with n-hexane, ethyl acetate and water. Testing of inhibition of α-glucosidase enzyme work done with substrate p-nitrophenyl-α-D-glucopyranoside. The water fraction was separated on silica gel column chromatography (SiO2 : dichloromethane-methanol = 10 : 1 ~ 1 : 1 and methanol).Molecular docking using AutoDock 4.2.6 was performed to predict the binding modes of α-glucosidase enzyme with chemical compound from water subfraction of stem bark mahogany. The results showed that water fraction of stem bark mahogany have antidiabetic activity with IC50 value of 1.51 µg/mL. Fraction Fr-1 gave an inhibition of 83.61 ± 1.11 %. Fr-1 contains chemical compound catechin, evodionol and swietenitin K. In silico study showed that catechin and evodionol free energy value (ΔG) -6.98 and -6.25 Kcal/mol and inhibition constanta (Ki) 7.61 and 26.18 µM.

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Reverse Docking, Molecular Docking, Absorption, Distribution, and Toxicity Prediction of Artemisinin as an Anti-diabetic Candidate

Cited by 17 publications

References 25 publications

Design, molecular docking, and molecular dynamics of thiourea-iron (III) metal complexes as NUDT5 inhibitors for breast cancer treatment

Design, molecular docking, and molecular dynamics of thiourea-iron (III) metal complexes as NUDT5 inhibitors for breast cancer treatment

Pharmacokinetic Predictions and Molecular Dynamic Analysis of Terpenoid and Flavonoid Compounds From Miana Leaves (Plectranthus Scutellarioides (L.) R. Br.) as an Antimalarial Candidates on Plasmepsin Ii Receptor

Aktivitas Fraksi Air Kulit Batang Mahoni (Swietenia macrophylla King.) Dan Studi In Silico Senyawa Kimia Penghambat Enzim α-Glukosidase

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