Synthesis, characterization, and bio-activity evaluation of thiourea derivatives of epinephrine as antimicrobial and antioxidant agents: molecular docking studies

2017 ◽  
Vol 148 (8) ◽  
pp. 1525-1537 ◽  
Author(s):  
H. Sudhamani ◽  
S. K. Thaslim Basha ◽  
S. Adam ◽  
B. Vijay Bhaskar ◽  
C. Naga Raju
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Thiourea Derivatives ◽  
Molecular Docking Studies ◽  
Activity Evaluation ◽  
Antioxidant Agents ◽  
Derivatives Of

scholarly journals QSAR, molecular docking, design, and pharmacokinetic analysis of 2-(4-fluorophenyl) imidazol-5-ones as anti-breast cancer drug compounds against MCF-7 cell line

2020 ◽  
Vol 52 (6) ◽  
pp. 475-494
Author(s):  
Hadiza Abdulrahman Lawal ◽  
Adamu Uzairu ◽  
Sani Uba
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Cell Line ◽  
Docking Studies ◽  
Cancer Drug ◽  
Pharmacokinetic Analysis ◽  
Analysis Model ◽  
Molecular Docking Studies ◽  
Derivatives Of ◽  
Mcf 7

AbstractThe anti-proliferative activities of Novel series of 2-(4-fluorophenyl) imidazol-5-ones against MCF-7 breast cancer cell line were explored via in-slico studies which includes Quantitative structure–activity relationship QSAR, molecular docking studies, designing new compounds, and analyzing the pharmacokinetics properties of the designed compounds. From the QSAR analysis, model number one emerged the best as seen from the arithmetic assessments of (R2) = 0.6981, (R2adj) = 0.6433, (Q2) = 0.5460 and (R2pred) of 0.5357. Model number one was used in designing new derivative compounds, with higher effectiveness against estrogen positive breast cancer (MCF-7 cell line). The Molecular docking studies between the derivatives and Polo-like kinases (Plk1) receptor proved that the derivatives of 2-(4-fluorophenyl) imidazol-5-ones bind tightly to the receptor, thou ligand 24 and 27 had the highest binding affinities of −8.8 and − 9.1 kcal/mol, which was found to be higher than Doxorubicin with a docking score of −8.0 kcal/mol. These new derivatives of 2-(4-fluorophenyl) imidazol-5-ones shall be excellent inhibitors against (plk1). The pharmacokinetics analysis performed on the new structures revealed that all the structures passed the test and also the Lipinski rule of five, and they could further proceed to pre-clinical tests. They both revealed a revolution in medicine for developing novel anti-breast cancer drugs against MCF-7 cell line.

scholarly journals Synthesis, Molecular Docking Studies and Antifungal Activity Evaluation of New Thiazolyl-methylen-1,3,4-oxadiazolines as Potential Lanosterol 14a-demethylase Inhibitors

2019 ◽  
Vol 70 (10) ◽  
pp. 3522-3526
Author(s):  
Smaranda Oniga ◽  
Catalin Araniciu ◽  
Gabriel Marc ◽  
Livia Uncu ◽  
Mariana Palage ◽  
...  
Keyword(s):  
Candida Albicans ◽  
Molecular Docking ◽  
Antifungal Activity ◽  
Active Site ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Activity Evaluation ◽  
Lanosterol Demethylase ◽  
Target Enzyme

Considering the well-established antifungal activity of azole compounds, a new series of thiazolyl-methylen-1,3,4-oxadiazolines derivatives were designed and synthesized as lanosterol-demethylase inhibitors. The final compounds were screened for antifungal activity against the Candida albicans ATCC 90028 strain. Molecular docking studies were performed to investigate the interaction modes between the compounds and the active site of lanosterol 14a-demethylase, which is a target enzyme for anticandidal azoles. Theoretical ADME predictions were also calculated for the final compounds 5a-h.

scholarly journals Bis coumarinyl bis triazolothiadiazinyl ethane derivatives: Synthesis, antiviral activity evaluation, and molecular docking studies

2018 ◽  
Vol 48 (12) ◽  
pp. 1494-1503 ◽  
Author(s):  
Sreenu Pavurala ◽  
Krishnaiah Vaarla ◽  
Rajeshkumar Kesharwani ◽  
Lieve Naesens ◽  
Sandra Liekens ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Antiviral Activity ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Activity Evaluation

Meglumine as a green, efficient and reusable catalyst for synthesis and molecular docking studies of bis(indolyl)methanes as antioxidant agents

2019 ◽  
Vol 87 ◽  
pp. 465-473 ◽  
Author(s):  
Bakthavatchala Reddy Nemallapudi ◽  
Grigory V. Zyryanov ◽  
Balakrishna Avula ◽  
Mallikarjuna Reddy Guda ◽  
Suresh Reddy Cirandur ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Reusable Catalyst ◽  
Molecular Docking Studies ◽  
Antioxidant Agents

Arylhydrazone derivatives of naproxen as new analgesic and anti-inflammatory agents: Design, synthesis and molecular docking studies

2016 ◽  
Vol 67 ◽  
pp. 127-136 ◽  
Author(s):  
Homa Azizian ◽  
Zahra Mousavi ◽  
Hamidreza Faraji ◽  
Mohammad Tajik ◽  
Kowsar Bagherzadeh ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Design Synthesis ◽  
Molecular Docking Studies ◽  
Anti Inflammatory ◽  
Derivatives Of
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