scholarly journals Investigation of some benzoquinazoline and quinazoline derivatives as novel inhibitors of HCV-NS3/4A protease: biological, molecular docking and QSAR studies

RSC Advances ◽  
2020 ◽  
Vol 10 (59) ◽  
pp. 35820-35830 ◽  
Author(s):  
Hatem A. Abuelizz ◽  
Mohamed Marzouk ◽  
Ahmed H. Bakheit ◽  
Rashad Al-Salahi
Keyword(s):  
Molecular Docking ◽  
Protease Inhibitors ◽  
Therapeutic Targets ◽  
Qsar Studies ◽  
Quinazoline Derivatives ◽  
Inhibitory Activities

HCV NS3/A4 protease inhibitors are one of the best therapeutic targets for the identification of novel candidate drugs. A series of benzo[g]quinazolines and their quinazoline analogues were evaluated for their HCV-NS3/4A inhibitory activities.

Molecular docking and 3D-QSAR studies of HIV-1 protease inhibitors

2010 ◽  
Vol 16 (7) ◽  
pp. 1251-1268 ◽  
Author(s):  
Vijay M. Khedkar ◽  
Premlata K. Ambre ◽  
Jitender Verma ◽  
Mushtaque S. Shaikh ◽  
Raghuvir R. S. Pissurlenkar ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Protease Inhibitors ◽  
3D Qsar ◽  
Qsar Studies ◽  
Hiv 1

scholarly journals Design, synthesis, molecular docking, and in vitro α-glucosidase inhibitory activities of novel 3-amino-2,4-diarylbenzo[4,5]imidazo[1,2-a]pyrimidines against yeast and rat α-glucosidase

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Fariba Peytam ◽  
Ghazaleh Takalloobanafshi ◽  
Toktam Saadattalab ◽  
Maryam Norouzbahari ◽  
Zahra Emamgholipour ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Rat Small Intestine ◽  
Molecular Docking Study ◽  
Design Synthesis ◽  
Mild Conditions ◽  
Glucosidase Inhibitors ◽  
Inhibitory Activities

AbstractIn an attempt to find novel, potent α-glucosidase inhibitors, a library of poly-substituted 3-amino-2,4-diarylbenzo[4,5]imidazo[1,2-a]pyrimidines 3a–ag have been synthesized through heating a mixture of 2-aminobenzimidazoles 1 and α-azidochalcone 2 under the mild conditions. This efficient, facile protocol has been resulted into the desirable compounds with a wide substrate scope in good to excellent yields. Afterwards, their inhibitory activities against yeast α-glucosidase enzyme were investigated. Showing IC50 values ranging from 16.4 ± 0.36 µM to 297.0 ± 1.2 µM confirmed their excellent potency to inhibit α-glucosidase which encouraged us to perform further studies on α-glucosidase enzymes obtained from rat as a mammal source. Among various synthesized 3-amino-2,4-diarylbenzo[4,5]imidazo[1,2-a]pyrimidines, compound 3k exhibited the highest potency against both Saccharomyces cerevisiae α-glucosidase (IC50 = 16.4 ± 0.36 μM) and rat small intestine α-glucosidase (IC50 = 45.0 ± 8.2 μM). Moreover, the role of amine moiety on the observed activity was studied through substituting with chlorine and hydrogen resulted into a considerable deterioration on the inhibitory activity. Kinetic study and molecular docking study have confirmed the in-vitro results.

Thiopyrimidine‐5‐carbonitrile Derivatives as VEGFR‐2 Inhibitors: Synthesis, Anticancer Evaluation, Molecular Docking, ADME Predictions and QSAR Studies

2020 ◽  
Vol 5 (48) ◽  
pp. 15243-15253
Author(s):  
Walaa S. El‐serwy ◽  
Hanaa S. Mohamed ◽  
Weam S. El‐serwy ◽  
Neama A. Mohamed ◽  
Emad M. M. Kassem ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Qsar Studies

Molecular Docking and QSAR Studies: Noncovalent Interaction between Acephate Analogous and the Receptor Site of Human Acetylcholinesterase

2013 ◽  
Vol 61 (28) ◽  
pp. 6776-6785 ◽  
Author(s):  
Khodayar Gholivand ◽  
Ali Asghar Ebrahimi Valmoozi ◽  
Hamid R. Mahzouni ◽  
Saied Ghadimi ◽  
Rayhaneh Rahimi
Keyword(s):  
Molecular Docking ◽  
Receptor Site ◽  
Noncovalent Interaction ◽  
Qsar Studies

Synthesis, anti-inflammatory, analgesic, COX-1/2 inhibitory activities and molecular docking studies of substituted 2-mercapto-4(3H)-quinazolinones

2016 ◽  
Vol 121 ◽  
pp. 410-421 ◽  
Author(s):  
Alaa A.-M. Abdel-Aziz ◽  
Laila A. Abou-Zeid ◽  
Kamal Eldin H. ElTahir ◽  
Rezk R. Ayyad ◽  
Magda A.-A. El-Sayed ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Inhibitory Activities ◽  
Anti Inflammatory ◽  
Cox 1

scholarly journals Reinforcement Learning to Boost Molecular Docking upon Protein Conformational Ensemble

2021 ◽  
Author(s):  
Bin Chong ◽  
Yingguang Yang ◽  
Zi-Le Wang ◽  
Han Xing ◽  
Zhirong Liu
Keyword(s):  
Molecular Docking ◽  
Reinforcement Learning ◽  
Intrinsically Disordered Proteins ◽  
Therapeutic Targets ◽  
Human Diseases ◽  
Disordered Proteins ◽  
Conformational Ensemble ◽  
Intrinsically Disordered

Intrinsically disordered proteins (IDPs) widely involve in human diseases and are thus attractive therapeutic targets. In practice, however, it is computationally prohibitive to dock large ligand libraries to thousands and...

scholarly journals Potential of plant alkaloids as dengue ns3 protease inhibitors: Molecular docking and simulation approach

2014 ◽  
Vol 9 (3) ◽  
Author(s):  
Muhammad Tahir Ul Qamar ◽  
Arooj Mumtaz ◽  
Usman Ali Ashfaq ◽  
Muhammad Muzammal Adeel ◽  
Tabeer Fatima
Keyword(s):  
Molecular Docking ◽  
Protease Inhibitors ◽  
Simulation Approach ◽  
Ns3 Protease Inhibitors ◽  
Plant Alkaloids ◽  
Ns3 Protease
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