Synthesis and molecular docking studies of novel 1,2,3-triazole ring-containing 4-(1,4,5-triphenyl-1H-imidazol-2-yl)phenol derivatives as COX inhibitors

2017 ◽  
Vol 44 (1) ◽  
pp. 455-467 ◽  
Author(s):  
B. Sathish Kumar ◽  
P. V. Anantha Lakshmi
Keyword(s):  
Molecular Docking ◽  
Triazole Ring ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Cox Inhibitors ◽  
Phenol Derivatives

In Silico Molecular Docking, Synthesis of 4-(4-benzoylaminophenoxy) Phenol Derivatives as Androgen Receptor Antagonists

2019 ◽  
Vol 22 (5) ◽  
pp. 307-316
Author(s):  
Ramakrishnan Elancheran ◽  
Senthamaraikannan Kabilan ◽  
Jibon Kotoky ◽  
Muthiah Ramanathan ◽  
Atanu Bhattacharjee
Keyword(s):  
Prostate Cancer ◽  
Molecular Docking ◽  
Androgen Receptor ◽  
Structural Difference ◽  
Docking Studies ◽  
Anticancer Activities ◽  
Binding Studies ◽  
Molecular Docking Studies ◽  
Phenol Derivatives

Aim and Objective: To study the structural difference, optimization, molecular docking and development of new benzoyl amino phenoxy phenol derivatives as anti-prostate cancer agents. Material and Methods: Strategies towards the identification of novel benzoyl amino phenoxy phenol (BAPP), molecular docking was performed with the designed Androgen Receptor (AR) blockers. Pharmacophore-based studies revealed that the nitro- or cyano-substituted anilide groups have influenced the activity profiles of non-steroidal AR antagonists, followed by the molecular docking studies with five AR receptors. Molecular docking studies were carried out using Maestro from Schrödinger. Absorption, Distribution, Metabolism, and Excretion (ADME) properties of the BAPP derivatives were evaluated for the predictive bioavailability/drug-likeness. These studies supported vital information for designing new anti-prostate cancer agents. Results and Discussion: There are 125 compounds were screened and best fit compounds (12 entries) were well-synthesized in good to excellent yields and anticancer activities were evaluated. The compounds, 6i showed the highest activities of this series (14.65 ± 1.35 µM). Conclusion: The present approach is simple and efficient for the synthesis of BAPP derivatives and the observed IC50 values of BAPPs were in good agreement with the glide scores obtained from the molecular docking. We, further, intend to carry out in vitro and in vivo AR binding studies for the active compounds.

One-Pot Synthesis of Triazolo-Heterolignans: Biological Evaluation and Molecular Docking Studies as Tubulin Inhibitors

2019 ◽  
Vol 18 (12) ◽  
pp. 1702-1710
Author(s):  
Chada Raji Reddy ◽  
Muppidi Subbarao ◽  
Jonnalagadda Vijaykumar ◽  
Surender Singh Jadav ◽  
Nilesh Sasane ◽  
...  
Keyword(s):  
Cell Cycle ◽  
Molecular Docking ◽  
Binding Site ◽  
Caspase 3 ◽  
Cycloaddition Reaction ◽  
Triazole Ring ◽  
Docking Studies ◽  
Srb Assay ◽  
One Pot ◽  
Molecular Docking Studies

Background: The anti-mitotic activity of podophyllotoxin derivative targeting tubulin enzyme proved them as strong polymerization inhibitors. The introduction of heteroatom along with different heteroaryl systems in naturally obtained lignans created a latitude for design of bioactive components. A novel one-pot sequential propargylation/cycloaddition reaction strategy has been followed to synthesize triazolo-heterolignans. Objective: To screen anti-proliferative activity of novel heterolignans and to determine their mode of action. Method: SRB assay, Cytotoxicity evaluation, PI uptake for analysis of cell cycle, caspase-3 activity, Western blot analysis and Immunofluorescence and molecular docking studies. Results: SRB assay of synthesised compounds were provided compound 3a and 5f to be highly active among the synthesized compounds. The Compound 3a showed cell cycle arrest at G2/M phase and 5f arrest the cells at G1 phase. Compound 5f displayed caspase 3 mediated apoptotic effect at lower levels. Compound 3a and 5f displayed microtubule disassembly inhibition same as paclitaxel and found to be occupying colchicine binding site of tubulin, both ligands were depicted π-cation interaction with Lys352 residue and triazole ring accommodated at the lactone binding site. Conclusion: A novel one-pot sequential propargylation/cycloaddition reaction has been developed for the synthesis of triazolo-heterolignans. Compound 3a and 5f were displayed good cytotoxic activities and found to inhibit microtubule disassembly. The importance of triazole ring of heterolignans has been studied by molecular docking experiments and results were compared.

Homology Modeling of Mus Musculus CDK5 and Molecular Docking Studies with Flavonoids

2017 ◽  
Vol 9 (6) ◽  
Author(s):  
Sowmya Suri ◽  
Rumana Waseem ◽  
Seshagiri Bandi ◽  
Sania Shaik
Keyword(s):  
Molecular Docking ◽  
3D Model ◽  
Structural Features ◽  
Docking Studies ◽  
Amino Acid Residues ◽  
Cyclin Dependent Kinase ◽  
Ligand Complex ◽  
Ligand Interaction ◽  
Molecular Docking Studies ◽  
Cyclin Dependent Kinase 5

A 3D model of Cyclin-dependent kinase 5 (CDK5) (Accession Number: Q543f6) is generated based on crystal structure of P. falciparum PFPK5-indirubin-5-sulphonate ligand complex (PDB ID: 1V0O) at 2.30 Å resolution was used as template. Protein-ligand interaction studies were performed with flavonoids to explore structural features and binding mechanism of flavonoids as CDK5 (Cyclin-dependent kinase 5) inhibitors. The modelled structure was selected on the basis of least modeler objective function. The model was validated by PROCHECK. The predicted 3D model is reliable with 93.0% of amino acid residues in core region of the Ramachandran plot. Molecular docking studies with flavonoids viz., Diosmetin, Eriodictyol, Fortuneletin, Apigenin, Ayanin, Baicalein, Chrysoeriol and Chrysosplenol-D with modelled protein indicate that Diosmetin is the best inhibitor containing docking score of -8.23 kcal/mol. Cys83, Lys89, Asp84. The compound Diosmetin shows interactions with Cys83, Lys89, and Asp84.

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