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In Silico Pharmacology

In Silico Pharmacology

中文名称：在硅片药理学

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发文量：42

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1.Discovery of new oxadiazolo pyridine derivatives as potent ghrelin O-acyltransferase inhibitors using molecular modeling techniques
- 期刊名称：《in silico pharmacology》 | 2023年第1期
- Ghrelin O-acyltransferase;
- Oxadiazolo pyridine;
- QSARINS;
- Molecular docking;
- DFT;
- ADMET;
- Molecular dynamics simulation;
2.Target-specificity of different amyrin subunits in impeding HCV influx mechanism inside the human cells considering the quantum tunnel profiles and molecular strings of the CD81 receptor: a combined in silico and in vivo study
- 期刊名称：《in silico pharmacology》 | 2023年第1期
3.Insilico design of an allosteric modulator targeting the protein–protein interaction site of 3 Phosphoinositide dependent Kinase-1: design, synthesis and biological activity
- 期刊名称：《in silico pharmacology》 | 2023年第1期
- Protein–protein interaction;
- Pharmacophore;
- Virtual screening;
- PDK1;
- Molecular dynamics simulations;
- Free energy landscape;
4.An insight into the mechanisms of action of selected bioactive compounds against epigenetic targets of prostate cancer: implications on histones modifications
- 期刊名称：《in silico pharmacology》 | 2023年第1期
- Prostate cancer;
- Genistein;
- Silibinin;
- 3, 3’-diindolylmethane;
- Sulforaphane;
- Bioactive compounds;
- Epigenetics;
5.Drug repurposing by in silico prediction of cyclizine derivatives as antihyperlipemic agents
- 期刊名称：《in silico pharmacology》 | 2023年第1期
- CVD;
- HDL;
- LDL;
- VLDL;
- PPARα;
- CADD;
6.Molecular docking/dynamics simulations, MEP analysis, bioisosteric replacement and ADME/T prediction for identification of dual targets inhibitors of Parkinson’s disease with novel scaffold
- 期刊名称：《in silico pharmacology》 | 2023年第1期
- Phenylxanthine derivatives;
- Parkinson’s disease;
- Molecular docking/dynamics;
- MEP maps;
- Bioisosteric replacement;
- ADME-T;
7.In silico bioprospecting of receptors for Doderlin: an antimicrobial peptide isolated from Lactobacillus acidophilus
- 期刊名称：《in silico pharmacology》 | 2023年第1期
- Computational biology;
- Molecular docking simulation;
- Protein domains;
- DNA metabolism enzymes;
8.Structural insight and analysis of TLR4 interactions with IAXO-102, TAK-242 and SN-38: an in silico approach
- 期刊名称：《in silico pharmacology》 | 2023年第1期
- TLR4 ligand;
- In silico molecular docking;
- Chemotherapy;
- Gastrointestinal toxicity;
9.Target validation and structure-based virtual screening to Discover potential lead molecules against the oncogenic NSD1 histone methyltransferase
- 期刊名称：《in silico pharmacology》 | 2023年第1期
- NSDs;
- NSD1;
- Histone lysine methyl transferases;
- cancer;
- TCGA;
- Virtual screening;
10.Repurposing of clinically proven bioactive compounds for targeted treatment of Alzheimer’s disease using molecular docking approach
- 期刊名称：《in silico pharmacology》 | 2023年第1期
- Neurodegenerative Diseases;
- Tau Protein;
- Flavonoids;
- ADMET Analysis;
- Blood brain barrier;
- Molecular Docking;
11.Virtual screening of pyrazole derivatives of usnic acid as new class of anti-hyperglycemic agents against PPARγ agonists
- 期刊名称：《in silico pharmacology》 | 2023年第1期
- Virtual screening;
- Usnic acid;
- Anti-hyperglycemic;
- PPARγ agonists;
- Docking;
- MD Simulation;
12.In-vitro antibacterial, antioxidant and anti-inflammatory and In-silico ADMET, molecular docking study on Hardwickia binata phytocompunds with potential inhibitor of skin cancer protein
- 期刊名称：《in silico pharmacology》 | 2023年第1期
- Non-enzyme;
- Anti-inflammatory;
- Molecular docking;
- ADMET;
- Network analysis;
13.In-vivo and in-silico studies revealed the molecular mechanisms of Colocasia esculenta phenolics as novel chemotherapy against benign prostatic hyperplasia via inhibition of 5α-reductase and α1-adrenoceptor
- 期刊名称：《in silico pharmacology》 | 2023年第1期
- BPH;
- Colocasia esculenta phenolics;
- Molecular mechanism;
- 5α-reductase;
- α1-adrenoceptor;
- Lead molecules;
14.Design of novel anti-quorum sensing peptides targeting LuxO to combat Vibrio cholerae pathogenesis
- 期刊名称：《in silico pharmacology》 | 2023年第1期
- Vibrio cholerae;
- Quorum sensing;
- Virulence;
- PPI;
- Peptides;
- LuxO repression;
15.Peptidomimetics for CVD screened via TRADD-TRAF2 complex interface assessments
- 期刊名称：《in silico pharmacology》 | 2023年第1期
- ADMET;
- Alanine scanning;
- Atherosclerosis;
- CVD;
- Peptidomimetics;
16.Toxicity prediction and analysis of flavonoid apigenin as a histone deacetylase inhibitor: an in-silico approach
- 期刊名称：《in silico pharmacology》 | 2023年第1期
- Apigenin;
- Mutagenicity;
- Carcinogenicity;
- In silico;
- HDAC;
17.Predicting Plasmodium falciparum kinase inhibitors from antimalarial medicinal herbs using computational modeling approach
- 期刊名称：《in silico pharmacology》 | 2024年第1期
- PfCDPK1;
- Malaria;
- Plasmodium falciparum;
- Molecular docking;
- Molecular simulation;
- Virtual screening;
18.Virtual screening of acetylcholinesterase inhibitors through pharmacophore-based 3D-QSAR modeling, ADMET, molecular docking, and MD simulation studies
- 期刊名称：《in silico pharmacology》 | 2024年第1期
- Alzheimer’s disease;
- Acetylcholinesterase;
- Virtual screening;
- 3D pharmacophore;
- Molecular docking;
- Molecular dynamic;
19.Investigation of alpha amylase inhibitors from Bidens pilosa L. by in silico and in vitro studies
- 期刊名称：《in silico pharmacology》 | 2024年第1期
- Alpha amylase;
- Bidens pilosa;
- Diabetes mellitus;
- Docking;
- Molecular dynamics;
- Network pharmacology;
20.Cytokines inhibitory mechanism of Prunus domestica L. (Plum) peptides as potential immunomodulators against systemic lupus erythematosus: an in-silico screening
- 期刊名称：《in silico pharmacology》 | 2024年第1期
21.Identification of the potential phytocompounds from Endostemon viscosus against GAPDH : a computational approach
- 期刊名称：《in silico pharmacology》 | 2024年第1期
- Endostemon viscosus;
- GC-MS analysis;
- Molecular docking;
- DFT;
- ADME analysis;
22.In silico analysis of virulence factors of Streptococcus uberis for a chimeric vaccine design
- 期刊名称：《in silico pharmacology》 | 2024年第1期
- Reverse vaccinology;
- Multi-epitope vaccine;
- Streptococcus uberis;
- Bovine mastitis;

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