Green Synthesis, Molecular Docking Studies and Anticancer Effects of 3-Methyl-2-(((1-Methyl-1H-Benzo[d]imidazol-2-yl) thio) Methyl) Quinazolin-4(3H)-One

2021 ◽  
Vol 25 (7) ◽  
pp. 138-146
Author(s):  
E. Laxminarayana ◽  
P. Bhasker ◽  
D. Ramesh ◽  
Md. Rafeeq ◽  
B. Srinivasa Reddy
Keyword(s):  
Acetic Acid ◽  
Molecular Docking ◽  
Green Synthesis ◽  
Docking Studies ◽  
Chemotherapeutic Agents ◽  
Green Solvent ◽  
Anticancer Effects ◽  
Best Fit ◽  
Green Conditions ◽  
Peg 600

compound 2-((1H-benzo[d]imidazol-2-yl)thio)acetic acid (1) with o-aminobenzamide (2) gave compound (2-[1-(1H-benzimidazol-2-yl)-ethylsulfanyl]-3H-quinazolin-4-one (3). 3 could also be syntehsized by an alternative two routes scheme 2 and scheme 3. It appears from scheme 3 that it is giving good yields under green and eco-friendly conditions using PEG-600 (polyethylent glycol). Compound 10 was synthesized in two routes scheme4 and scheme 5. It appears from Route B (Scheme 4) that it is giving good yields: alkylation followed by oxidation in route A followed by alkylation in PEG-600 used as a green solvent. The total sequence of reactions has been carried out using eco-friendly and green conditions. Further, anticancer activity was carried out by using docking studies and binding conformation of active compounds of 3, 8, 9 and 10. The results show that 3 and 9 have potential to be developed as chemotherapeutic agents and compounds 3, 9 molecule showed best fit, potent dock score when compared with doxorubicin.

Green synthesis, antibacterial, antiviral and molecular docking studies of α-aminophosphonates

2020 ◽  
Vol 50 (17) ◽  
pp. 2655-2672
Author(s):  
Sreelakshmi Poola ◽  
Saichaithanya Nagaripati ◽  
Sreekanth Tellamekala ◽  
Venkataramaiah Chintha ◽  
Peddanna Kotha ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Green Synthesis ◽  
Docking Studies ◽  
Molecular Docking Studies

rGO‐SO 3 H Catalysed Green Synthesis of Fluoro‐Substituted Aminomethylene Bisphosphonates and their Anticancer, Molecular Docking studies

2019 ◽  
Vol 4 (44) ◽  
pp. 13006-13011 ◽  
Author(s):  
Murali Sudileti ◽  
Saichaithanya Nagaripati ◽  
Mohan Gundluru ◽  
Venkataramaiah Chintha ◽  
Saikiran Aita ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Green Synthesis ◽  
Docking Studies ◽  
Molecular Docking Studies

scholarly journals Rhodanine-3-Acetamide Derivatives as Aldose and Aldehyde Reductase Inhibitors to Treat Diabetic Complications; Synthesis, Biological Evaluation and Molecular Docking Studies

2020 ◽  
Author(s):  
Mohsinul Mulk Bacha ◽  
Humaira Nadeem ◽  
Shafiq Ur Rehman ◽  
Sadia Sarwar ◽  
Aqeel Imran ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Molecular Docking ◽  
Aldose Reductase ◽  
Diabetic Complications ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Aldehyde Reductase ◽  
Standard Drug ◽  
Molecular Docking Studies

Abstract In diabetes, increased accumulation of sorbitol has been associated with diabetic complications through polyol pathway. Aldose reductase (AR) is one of the key factors involved in reduction of glucose to sorbitol, thereby its inhibition is considered to be important for the management of diabetic complications. In the present study, a series of seven 4-oxo-2-thioxo-1,3-thiazolidin-3-yl acetamide derivatives 3(a-g) were synthesized by the reaction of 5-(4-hydroxy-3-methoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl acetic acid (2a) and 5-(4-methoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl acetic acid (2b) with different amines. The synthesized compounds 3(a-g) were investigated for their in vitro aldehyde reductase (ALR1) and aldose reductase (ALR2) enzyme inhibitory potential. Compound 3c, 3d, 3e, and 3f showed ALR1 inhibition at lower micromolar concentration whereas all the compounds were more active than the standard inhibitor valproic acid. Most of the compounds were active against ALR2 but compound 3a and 3f showed higher inhibition than the standard drug sulindac. Overall the most potent compound against aldose reductase was 3f with an inhibitory concentration of 0.12 ± 0.01 µM. In vitro results showed that vanillin derivatives exhibited better activity against both aldehyde reductase and aldose reductase. The molecular docking studies were carried out to investigate the binding affinities of synthesized derivatives with both ALR1 and ALR2.

In silico discovery of novel phytoconstituents of Amyris pinnata as mitotic spindle kinase inhibitor

2020 ◽  
Vol 12 ◽  
Author(s):  
Ghanshyam R. Parmar ◽  
Ashish P. Shah ◽  
Girish U. Sailor ◽  
Avinash Kumar Seth
Keyword(s):  
Molecular Docking ◽  
Binding Affinity ◽  
Mitotic Spindle ◽  
In Silico ◽  
Kinase Inhibitor ◽  
Pharmacokinetic Profile ◽  
Docking Studies ◽  
Chemotherapeutic Agents ◽  
Cancer Disease ◽  
Molecular Docking Studies

Background: Despite of many successes in discovery of numerous cancer chemotherapeutic agents from natural sources, some of the moieties were dropped because of its inefficiency or serious toxicity. Mitosis is an ordered series of fundamentally mechanical events in which identical copies of the genome are moved to two discrete locations within the dividing cell. The crucial role of the mitotic spindle in cell division has identified which is an important target in cancer chemotherapy. In the present study we are reporting molecular docking studies and in silico pharmacokinetic profile of selected phytoconstituents obtained from Amyris pinnata. Methods: Molecular docking studies of selected phytoconstituents were performed using iGEMDOCK. The crystal structure of protein was exported from protein data bank (PDB id: 4C4H). In silico pharmacokinetic profile of selected phytoconstituents were performed using SWISSADME server. Results: Compound AMNP6 showed higher binding affinity as compared to standard ligand. All the selected phytoconstituents has passed Lipinski rule of five and shown no violations. Conclusion: Good binding affinity and drug likeliness of the AMNP6 suggest that it can be further investigated and explored as mitotic spindle kinase inhibitor in cancer disease.

Sign in / Sign up

Export Citation Format

Share Document