Design, synthesis, α-glucosidase inhibitory activity, molecular docking and QSAR studies of benzimidazole derivatives

2016 ◽  
Vol 1114 ◽  
pp. 84-94 ◽  
Author(s):  
Leila Dinparast ◽  
Hassan Valizadeh ◽  
Mir Babak Bahadori ◽  
Somaieh Soltani ◽  
Behvar Asghari ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Benzimidazole Derivatives ◽  
Design Synthesis ◽  
Qsar Studies

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, molecular docking, biological evaluations and QSAR studies of novel dichloroacetate analogues as anticancer agent

2020 ◽  
Vol 1221 ◽  
pp. 128689
Author(s):  
Masood Fereidoonnezhad ◽  
S. Mohammad Hossein Tabaei ◽  
Amirhossein Sakhteman ◽  
Hassan Seradj ◽  
Zeinab Faghih ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Anticancer Agent ◽  
Design Synthesis ◽  
Qsar Studies

scholarly journals Design, Synthesis and Molecular Docking Studies of Novel Pyrazole Benzimidazole Derivatives as Potent Antibacterial Agents

2019 ◽  
Vol 31 (12) ◽  
pp. 2733-2739 ◽  
Author(s):  
Srinivasa Rao Dasari ◽  
Subbaiah Tondepu ◽  
Lakshmana Rao Vadali ◽  
Nareshvarma Seelam
Keyword(s):  
Molecular Docking ◽  
Antifungal Activity ◽  
Antibacterial Activities ◽  
Docking Studies ◽  
Benzimidazole Derivatives ◽  
Bacterial Strains ◽  
Design Synthesis ◽  
C 30 ◽  
Dehydrosqualene Synthase

A novel series of pyrazole benzimidazole derivatives were synthesized and the structure of the final targets 4a-h were confirmed by IR, Mass, 13C NMR and 1H NMR spectral analysis. The new pyrazole core with imidazole and benzimidazoles derivatives were evaluated for in vitro antibacterial, antifungal activity against six bacterial strains significantly. In dispersion, 4c, 4f and 4g had the highest antibacterial activities on these microorganisms Bacillus subtilis B29, Escherichia coli E266, with zone of inhibition 21, 19 and 19 mm, respectively. Compounds 4a, 4c, 4h shows good antifungal activity against A. niger, Fusarium oxysporum fungal strains. Further, molecular docking for protein ligands interactions was performed using the crystal structure of C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus complexed with bisphosphonate BPH-700. Among the final compounds 4e, 4g and 4h show highest binding energy ΔG = -7.89, -7.48 and -7.08 Kcal/mol, respectively and amino acid interactions Lys273, Asp27.

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