UHPLC/GC‐TOF‐MS metabolomics, MTT assay, and molecular docking studies reveal physostigmine as a new anticancer agent from the ethyl acetate and butanol fractions of Kigelia africana (Lam.) Benth. fruit extracts

2020 ◽  
Author(s):  
Oladapo F. Fagbohun ◽  
Babatunde Olawoye ◽  
Adedeji N. Ademakinwa ◽  
Olumayowa V. Oriyomi ◽  
Oladoyin S. Fagbohun ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Ethyl Acetate ◽  
Mtt Assay ◽  
Anticancer Agent ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Fruit Extracts ◽  
Tof Ms

Synthesis, crystallography, DFT, MTT assay, and molecular docking studies of an exocyclic double-bonded crystalline chalcone

2021 ◽  
Vol 36 ◽  
pp. 100773
Author(s):  
David Samuvel Michael ◽  
M. Krishna Priya ◽  
J. Sidharthan ◽  
M. Kumar ◽  
Rajadurai Vijay Solomon ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Mtt Assay ◽  
Docking Studies ◽  
Molecular Docking Studies

Design, Synthesis and Molecular Docking Studies of 4-{3-[2-(2-Morpholin-4-yl-ethoxy)phenyl]-5-phenyl-pyrazol-1-yl}-benzenesulfonamide as Anti-Breast Cancer Agent

2020 ◽  
Vol 5 (4) ◽  
pp. 301-306
Author(s):  
Praveen Kumar ◽  
Jai Prakash Kumar ◽  
Juhi Barnwal ◽  
Ritu Singh
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Anticancer Activity ◽  
Mtt Assay ◽  
Cancer Cell Line ◽  
Docking Studies ◽  
Mcf7 Cells ◽  
Standard Drug ◽  
Molecular Docking Studies ◽  
Cancer Agent

Novel 4-{3-[2-(2-morpholin-4-yl-ethoxy)phenyl]-5-phenyl-pyrazol- 1-yl}benzenesulfonamide (7) was synthesized and evaluated for its anti-breast cancer activity. It was prepared by cyclocondensation reaction of morpholine-substituted β-diketone, 1-[2-(2-morpholin-4-yl-ethoxy)- phenyl]-3-phenyl-propane-1,3-dione (3) with 4-hydrazinobenzenesulfonamide hydrochloride (6). Chemical structure of titled compound (7) was confirmed by FTIR, 1H & 13C NMR and HRMS spectroscoic analyses. The anticancer activity of titled compound 7 was evaluated against MCF-7 breast cancer cell line by MTT assay. Molecular docking was performed to predict its plausible binding with the estrogen receptor α(ERα) using Molecular Operating Environment 2019.0101 software. The MTT assay results showed that titled compound 7 exhibited better anticancer activity against MCF7 cells (IC50: 4.25 μM) than standard drug, 4-hydroxytamoxifen (IC50: 8.22 μM). Results of molecular docking studies were found in good agreement with the results of anticancer evaluation, as the binding score of titled compound 7 (-16.9872 kcal/mol) was lower as compared to 4-hydroxytamoxifen (-15.1112 kcal/mol). The new cationic interaction of titled compound 7 with Trp383 and hydrogen bonding interaction with Phe404 in active site of ERα made its anticancer activity better than 4-hydroxytamoxifen. Thus, 4-{3-[2-(2-morpholin-4-yl-ethoxy)phenyl]-5-phenyl-pyrazol- 1-yl}benzenesulfonamide (7) was emerged as a potent anti-breast cancer agent.

scholarly journals Virtual screening of MAP-Tau protein inhibitors from Semecarpus anacardium Linn. leaf extract for cancer prevention

2020 ◽  
Author(s):  
Rajesh Kumar Singh ◽  
Anil Kumar Singh ◽  
Amit Ranjan ◽  
Akhileshwar Kumar Srivastava ◽  
Monika Singh ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Binding Energy ◽  
Ethyl Acetate ◽  
Anticancer Agents ◽  
Ethyl Acetate Extract ◽  
Docking Studies ◽  
Growth Promoter ◽  
Molecular Docking Study ◽  
Semecarpus Anacardium ◽  
Molecular Docking Studies

AbstractSemecarpus anacardium is a well known Indian medicinal plant with various medicinal properties like hypoglycemic, antioxidant, anticancer, anti-inflammatory, anti-geriatric, antimicrobial and hair growth promoter, etc. The molecular mechanism of metabolites from fruiting bodies of S. anacardium against cancer has been described but anticancerous properties in its leaves are still unknown. The leaves were extracted in petroleum ether, ethyl acetate and methanol and assayed for anticancer activity using MTT assay. The active extract was evaluated for mode of cell death induction using EtBr-AO double staining and analyzed for phytochemical constituents using GC-MS, followed by molecular docking studies for exploration of possibility for anticancer agents and Drugability. In this study, ethyl acetate extract of leaf was found potent cytotoxic in MCF-7 cells and also induced apoptosis. It has also found the SLE is safe for normal cells. The molecular docking studies were done to explore the probable mechanism of action of the extract which showed 9 compounds are targeting the microtubule-associated protein tau (MAPT). MAPT promotes assembling and prevents disassembling to arrest the cell cycle. The overexpression of MAPT induces chemoresistance to cancerous cells against conventional drugs like paclitaxel. We have identified 17 compounds from ethyl acetate extract of S. anacardium leaves and drawn its chemical structure by using chembiodraw software to transform into pdb format. Further, the compounds have been subjected for molecular docking study to investigate its interactive efficiency with MAPT protein. The compound 13 had higher interactive potential to MAPT with binding energy −31.75 kcal/mol and lowest binding energy (−15.44 kcal/mol) was observed in compound 6. The present study suggested that the compounds from leaves of S. anacardium could be alternative approach of conventional drug for cancer treatment with cost effective and less side effect.

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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