Simultaneous quantification and ADME prediction of AD-1 and its eight metabolites in rat feces, and screening of PARP-1 inhibitors through molecular docking

2021 ◽  
pp. 131016
Author(s):  
Meng Ding ◽  
Lei Xu ◽  
Yumeng Zhang ◽  
Wei Li ◽  
Yuqing Zhao
Keyword(s):  
Molecular Docking ◽  
Simultaneous Quantification ◽  
Adme Prediction ◽  
Parp 1

scholarly journals Synthesis, Characterization, in vitro Antimicrobial Evaluation and in silico Molecular Docking and ADME Prediction of 4-Chlorophenyl Furfuran Derivatives bearing Pyrazole Moieties

2020 ◽  
Vol 32 (6) ◽  
pp. 1482-1490
Author(s):  
Manju Mathew ◽  
Raja Chinnamanayakar ◽  
Ezhilarasi Muthuvel Ramanathan
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Study ◽  
Docking Studies ◽  
Moderate Activity ◽  
Molecular Docking Study ◽  
Adme Prediction ◽  
Antimicrobial Studies ◽  
In Silico Molecular Docking

A series of 1-(5-(5-(4-chlorophenyl)furan-2-yl)-4,5-dihyropyrazol-1-yl ethanone (5a-h) was synthesized through E-(3-(5-(4-chloro-phenyl)furan-2-yl)-1-phenylprop-2-en-1-one (3a-h) with hydrazine monohydrate and sodium acetate. Totally, eight compounds were synthesized and their structures were elucidated by infrared, 1H & 13C NMR, elemental analysis, antimicrobial studies, in silico molecular docking studies and also in silico ADME prediction. Antimicrobial studies of the synthesized compounds showed good to moderate activity against the all the stains compared with standard drugs. in silico Molecular docking study was carried out using bacterial protein and BC protein. Synthesized compounds (5a-h) showed good docking score compared with ciprofloxacin. Antimicrobial study was carried out for 4-chlorophenyl furfuran pyrazole derivatives (5a-h). The results of assessment of toxicities, drug likeness and drug score profiles of compounds (5a-j) are promising

Molecular docking, QPLD, and ADME prediction studies on HIV-1 integrase leads

2012 ◽  
Vol 21 (12) ◽  
pp. 4239-4251 ◽  
Author(s):  
Sunil Kumar Tripathi ◽  
Chandrabose Selvaraj ◽  
Sanjeev Kumar Singh ◽  
Karnati Konda Reddy
Keyword(s):  
Molecular Docking ◽  
Adme Prediction ◽  
Hiv 1

scholarly journals Design of novel amyloid β aggregation inhibitors using QSAR, pharmacophore modeling, molecular docking and ADME prediction

2018 ◽  
Vol 6 (1) ◽  
Author(s):  
Lilly Aswathy ◽  
Radhakrishnan S. Jisha ◽  
Vijay H. Masand ◽  
Jayant M. Gajbhiye ◽  
Indira G. Shibi
Keyword(s):  
Molecular Docking ◽  
Amyloid Β ◽  
Pharmacophore Modeling ◽  
Adme Prediction ◽  
Aggregation Inhibitors

Novel imidazole derivatives as antifungal agents: Synthesis, biological evaluation, ADME prediction and molecular docking studies

2019 ◽  
Vol 194 (9) ◽  
pp. 887-894 ◽  
Author(s):  
Firuze Diyar Altındağ ◽  
Begüm Nurpelin Sağlık ◽  
Ulviye Acar Çevik ◽  
İlhan Işıkdağ ◽  
Yusuf Özkay ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Antifungal Agents ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Molecular Docking Studies ◽  
Imidazole Derivatives ◽  
Adme Prediction
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