scholarly journals Tetrahydroquinolinone derivatives as potent P-glycoprotein inhibitors: design, synthesis, biological evaluation and molecular docking analysis

MedChemComm ◽  
2017 ◽  
Vol 8 (10) ◽  
pp. 1919-1933 ◽  
Author(s):  
S. Ranjbar ◽  
O. Firuzi ◽  
N. Edraki ◽  
O. Shahraki ◽  
L. Saso ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Phenyl Ring ◽  
Biological Evaluation ◽  
Design Synthesis ◽  
Docking Analysis ◽  
P Glycoprotein ◽  
Glycoprotein Inhibitors ◽  
Molecular Docking Analysis

Tetrahydroquinolinones bearing a phenyl ring with electron-withdrawing substitution showed remarkable P-glycoprotein inhibitory activity and significantly increased rhodamine accumulation in MES-SA/DX5 cells.

Identification of novel pyrazole–rhodanine hybrid scaffolds as potent inhibitors of aldose reductase: design, synthesis, biological evaluation and molecular docking analysis

RSC Advances ◽  
2016 ◽  
Vol 6 (81) ◽  
pp. 77688-77700 ◽  
Author(s):  
Hina Andleeb ◽  
Yildiz Tehseen ◽  
Syed Jawad Ali Shah ◽  
Imtiaz Khan ◽  
Jamshed Iqbal ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Aldose Reductase ◽  
Inhibitory Effect ◽  
Biological Evaluation ◽  
Aldehyde Reductase ◽  
Design Synthesis ◽  
Docking Analysis ◽  
Hybrid Scaffolds ◽  
Molecular Docking Analysis

A series of novel pyrazole–rhodanine derivatives was designed, synthesized, and biologically evaluated for their potential inhibitory effect on both aldehyde reductase (ALR1) and aldose reductase (ALR2).

Design, Synthesis, Molecular Docking and Biological Evaluation of 1-(benzo[d]thiazol-2-ylamino)(phenyl)methyl)naphthalen-2-ol Derivatives as Antiproliferative Agents

2019 ◽  
Vol 16 (10) ◽  
pp. 837-845
Author(s):  
Sandhya Jonnala ◽  
Bhaskar Nameta ◽  
Murthy Chavali ◽  
Rajashaker Bantu ◽  
Pallavi Choudante ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Chinese Hamster Ovary Cells ◽  
Chinese Hamster ◽  
Mouse Skin ◽  
Coupling Reaction ◽  
Binding Mode ◽  
Biological Evaluation ◽  
Design Synthesis

A class of 1-((benzo[d]thiazol-2-ylamino)(phenyl)methyl)naphthalen-2-ol derivatives (4a-t) has been synthesized in good yields through a three component coupling reaction. The newly synthesized compounds were evaluated for their in vitro antiproliferative activity against five cell lines such as DU145 (human prostate cancer), MDA-MB-B231 (human breast cancer), SKOV3 (human ovarian cancer), B16-F10 (mouse skin melanoma) and CHO-K1 (Chinese hamster ovary cells), a noncancerous cell line. In vitro inhibitory activity indicates that compounds 4a, 4b, 4c, 4d, 4g, 4j, and 4o exhibited potent anti-proliferative behavior. Among them, compounds 4g, 4j and 4o found to be the most active members exhibiting remarkable growth inhibitory activity. Molecular docking facilitates to investigate the probable binding mode and key active site interactions in tubulins α and β proteins. The docking results are complementary to experimental results.

Design, synthesis, biological evaluation, NMR and DFT studies of structurally simplified trimethoxy benzamides as selective P-glycoprotein inhibitors: the role of molecular flatness

2016 ◽  
Vol 88 (6) ◽  
pp. 820-831 ◽  
Author(s):  
Angela Stefanachi ◽  
Giuseppe Felice Mangiatordi ◽  
Piero Tardia ◽  
Domenico Alberga ◽  
Francesco Leonetti ◽  
...  
Keyword(s):  
Biological Evaluation ◽  
Dft Studies ◽  
Design Synthesis ◽  
P Glycoprotein ◽  
Glycoprotein Inhibitors

Synthesis, Biological Evaluation, and Molecular Docking Analysis of Novel Linker-less Benzamide Based Potent and Selective HDAC3 Inhibitors

2021 ◽  
pp. 105050
Author(s):  
Ganesh Routholla ◽  
Sravani Pulya ◽  
Tarun Patel ◽  
Sk. Abdul Amin ◽  
Nilanjan Adhikari ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Biological Evaluation ◽  
Docking Analysis ◽  
Molecular Docking Analysis

scholarly journals MOLECULAR DOCKING STUDIES OF SNAKE VENOM SERINE PROTEASE OF SHARP-NOSED PIT VIPER WITH HESPERETIN

2018 ◽  
Vol 11 (6) ◽  
pp. 457
Author(s):  
Subhamay Panda ◽  
Iman Ehsan
Keyword(s):  
Molecular Docking ◽  
Serine Protease ◽  
Snake Venom ◽  
Inhibitory Activity ◽  
Serine Proteases ◽  
State Of The Art ◽  
The Novel ◽  
Docking Analysis ◽  
Docking Program ◽  
Molecular Docking Analysis

 Objective: The management of snake bite envenomation is a global challenge affecting millions of people. Immunotherapy is still regarded as the treatment of choice; however, their subsequent adverse effects restrict their potential use for therapy against snake venom poisoning. In recent years, more attention has been given to the exploration of indigenous medicinal plants for their outstanding benefits for the treatment of several diseases and disorders, including snake venom poisoning. Hesperetin is a naturally occurring compound derived from a flavanone glycoside, hesperidin and is obtained from various citrus fruits. It is known to possess significant inhibitory activity against snake venom serine proteases. The aim of our present study was to investigate the significant inhibitory action of hesperetin on thrombin-like serine protease from sharp-nosed pit viper (Deinagkistrodon acutus) snake venom.Methods: We have employed molecular docking analysis by implementing the state-of-the-art docking program to validate the hypothesis of the prospective inhibitory properties of hesperetin on thrombin-like serine proteases of snake venom. AutoDock 4.2, InterProSurf, MGLTools, and MTiAutoDock were utilized for the molecular docking analysis of thrombin-like serine protease obtained from the snake venom of sharp-nosed pit viper with the natural compound hesperetin.Results: The results generated from in silico based approach reveals the significant inhibitory role of hesperetin against thrombin-like snake venom proteases, which might lead to the drug designing of the inhibitors of snake venom serine proteases.Conclusion: The implementation of molecular docking analysis by the employment of state-of-the-art docking program supports the potential of inhibitory activity of naturally obtained hesperetin compound on thrombin-like serine proteases of snake venom. The generated in silico results suggests that the novel structure hesperetin - flavanone might act as a potent inhibitor of thrombin-like snake venom proteases, and unlocks the possibilities for designing drugs of the inhibitors of snake venom serine proteases. Moreover, the investigation of the novel compound obtained from natural sources for their inhibitory activity against snake venom serine proteases would lead to the discovery of newer inhibitory compound from a highly uninvestigated research arena.

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