scholarly journals DFT and Molecular Docking Investigation of Potential Anticancer Properties of Some Flavonoids

2019 ◽  
Vol 8 (3) ◽  
pp. 225-231
Author(s):  
Ehimen Annastasia ERAZUA ◽  
◽  
Babatunde Benjamin ADELEKE ◽  
Keyword(s):  
Molecular Docking ◽  
Density Functional ◽  
Molecular Descriptor ◽  
Cancer Cell Line ◽  
Anticancer Activities ◽  
Functional Theory ◽  
Discovery Studio ◽  
Anticancer Properties ◽  
Novel Drugs ◽  
Docking Approach

There is a continuous need to discover and obtain more efficient drug-like molecule to suppress cancer in human being. Recently researchers are using molecular docking technique to improve the understanding of the interaction between drug and receptor, in other to obtain novel drugs for more efficient usage. Anticancer activities of some selected flavonoids were studied using quantum chemical method through Density Functional Theory (DFT) and molecular docking approach. These Flavoniods were docked against breast cancer cell line (3s7s) using Autodock tool, AutoDockVina as docking tools and Biovia Discovery Studio 2017 for post docking analysis. The binding affinity obtained was used to correlate the inhibitory activity of these flavoniods with their calculated molecular descriptors. The obtained binding energy showed that quercetin has the highest inhibition efficiency hence it has the highest ability to inhibit 3s7s than other studied compounds. It was observed that some molecular descriptor such as band gap, dipole moment, logP and EHOMO, were significant to the inhibiting ability of quercetin in the active site of the protein.

scholarly journals Density Functional Theory Studies and Molecular Docking on Xanthohumol, 8-Prenylnaringenin and Their Symmetric Substitute Diethanolamine Derivatives as Inhibitors for Colon Cancer-Related Proteins

Symmetry ◽  
2021 ◽  
Vol 13 (6) ◽  
pp. 948
Author(s):  
Manos C. Vlasiou ◽  
Christos C. Petrou ◽  
Yiannis Sarigiannis ◽  
Kyriaki S. Pafiti
Keyword(s):  
Colon Cancer ◽  
Molecular Docking ◽  
Density Functional ◽  
Stage Iv ◽  
Binding Affinities ◽  
Functional Theory ◽  
Prenylated Flavonoids ◽  
Anticancer Properties ◽  
Related Proteins ◽  
Derivatives Of

Diethanolamine is a tridentate symmetric ligand that is used for organic synthesis to increase metal chelation or alter the molecular polarities. Prenylated flavonoids are well known for their anticancer properties even in colon cancer. Colorectal cancer is a major threat to society causing death through metastasis to several patients with stage IV. Here, we provided altered structures of xanthohumol and 8-prenylanaringenin of the symmetric ligand diethanolamine, based on theoretical studies that are showing better binding affinities to several colon cancer-related proteins. Using molecular docking and dynamics, alongside density function theory and ADMET studies we are representing these two new derivatives of prenylated flavonoids having promising results against this disease.

Synthesis of New α-Amino Phosphonates Containing 3-Amino-4(3H) Quinazolinone Moiety as Anticancer and Antimicrobial Agents: DFT, NBO, and Vibrational Studies

2018 ◽  
Vol 15 (2) ◽  
pp. 286-296 ◽  
Author(s):  
Mohamed K. Awad ◽  
Mahmoud F. Abdel-Aal ◽  
Faten M. Atlam ◽  
Hend A. Hekal
Keyword(s):  
Biological Activity ◽  
Cell Line ◽  
Quantum Chemical ◽  
Density Functional ◽  
Carcinoma Cell ◽  
Liver Carcinoma ◽  
Anticancer Activities ◽  
Functional Theory ◽  
Ft Ir ◽  
Good Agreement

Aim and Objective: Synthesis of new .-aminophosphonates containing quinazoline moiety through Kabachnik-Fields reaction in the presence of copper triflate catalyst [32], followed by studying their antimicrobial activities and in vitro anticancer activities against liver carcinoma cell line (HepG2) with the hope that new anticancer agents could be developed. Also, the quantum chemical calculations are performed using density functional theory (DFT) to study the effect of the changes of molecular and electronic structures on the biological activity of the investigated compounds. Materials and Method: The structures of the synthesized compounds are confirmed by FT-IR, 1H NMR, 13C NMR, 31P NMR and MS spectral data. The synthesized compounds show significant antimicrobial and also remarkable cytotoxicity anticancer activities against liver carcinoma cell line (HepG2). Density functional theory (DFT) was performed to study the effect of the molecular and electronic structure changes on the biological activity. Results: It was found that the electronic structure of the substituents affects on the reaction yield. The electron withdrawing substituent, NO2 group 3b, on the aromatic aldehydes gave a good yield more than the electron donating substituent, OH group 3c. The electron deficient on the carbon atom of the aldehydic group may increase the interaction of the Lewis acid (Cu(OTf)2) and the Lewis base (imine nitrogen), and accordingly, facilitate the formation of imine easily, which is attacked by the nucleophilic phosphite species to give the α- aminophosphonates. Conclusion: The newly synthesized compounds exhibit a remarkable inhibition of the growth of Grampositive, Gram-negative bacteria and fungi at low concentrations. The cytotoxicity of the synthesized compounds showed a significant cytotoxicity against the liver cancer cell line (HepG 2). Also, it was shown from the quantum chemical calculations that the electron-withdrawing substituent increases the biological activity of the α-aminophosphonates more than the electron donating group which was in a good agreement with the experimental results. Also, a good agreement between the experimental FT-IR and the calculated one was found.

scholarly journals Density Functional Theory and Molecular Docking Investigations of the Chemical and Antibacterial Activities for 1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3631
Author(s):  
Ahmed M. Deghady ◽  
Rageh K. Hussein ◽  
Abdulrahman G. Alhamzani ◽  
Abeer Mera
Keyword(s):  
Density Functional Theory ◽  
Antibacterial Activity ◽  
Molecular Docking ◽  
Carbonyl Group ◽  
Active Sites ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Basis Set ◽  
Molecular Docking Study ◽  
Functional Theory

The present investigation informs a descriptive study of 1-(4-Hydroxyphenyl) -3-phenylprop-2-en-1-one compound, by using density functional theory at B3LYP method with 6-311G** basis set. The oxygen atoms and π-system revealed a high chemical reactivity for the title compound as electron donor spots and active sites for an electrophilic attack. Quantum chemical parameters such as hardness (η), softness (S), electronegativity (χ), and electrophilicity (ω) were yielded as descriptors for the molecule’s chemical behavior. The optimized molecular structure was obtained, and the experimental data were matched with geometrical analysis values describing the molecule’s stable structure. The computed FT-IR and Raman vibrational frequencies were in good agreement with those observed experimentally. In a molecular docking study, the inhibitory potential of the studied molecule was evaluated against the penicillin-binding proteins of Staphylococcus aureus bacteria. The carbonyl group in the molecule was shown to play a significant role in antibacterial activity, four bonds were formed by the carbonyl group with the key protein of the bacteria (three favorable hydrogen bonds plus one van der Waals bond) out of six interactions. The strong antibacterial activity was also indicated by the calculated high binding energy (−7.40 kcal/mol).

scholarly journals Molecular docking and density functional theory studies on creatine, guanidinoacetic acid, and their phosphorylated analogues binding to muscle creatine kinase

2020 ◽  
pp. 174751982097858
Author(s):  
M Vraneš ◽  
S Ostojić ◽  
Č Podlipnik ◽  
A Tot
Keyword(s):  
Density Functional Theory ◽  
Creatine Kinase ◽  
Molecular Docking ◽  
Density Functional ◽  
Creatine Phosphate ◽  
Docking Studies ◽  
Muscle Creatine Kinase ◽  
Functional Theory ◽  
Guanidinoacetic Acid ◽  
Muscle Creatine

Comparative molecular docking studies on creatine and guanidinoacetic acid, as well as their phosphorylated analogues, creatine phosphate, and phosphorylated guanidinoacetic acid, are investigated. Docking and density functional theory studies are carried out for muscle creatine kinase. The changes in the geometries of the ligands before and after binding to the enzyme are investigated to explain the better binding of guanidinoacetic acid and phosphorylated guanidinoacetic acid compared to creatine and creatine phosphate.

scholarly journals Taguchi-Assisted Optimization Technique and Density Functional Theory for Green Synthesis of a Novel Cu-MOF Derived From Caffeic Acid and Its Anticancerious Activities

2021 ◽  
Vol 9 ◽  
Author(s):  
Malihe Zeraati ◽  
Ali Mohammadi ◽  
Somayeh Vafaei ◽  
Narendra Pal Singh Chauhan ◽  
Ghasem Sargazi
Keyword(s):  
Density Functional Theory ◽  
Caffeic Acid ◽  
Density Functional ◽  
Energy Levels ◽  
Optimization Technique ◽  
Nitrogen Adsorption ◽  
High Porosity ◽  
Anticancer Activities ◽  
Functional Theory ◽  
Sem Analyses

In this paper, we have reported an innovative greener method for developing copper-metal organic frameworks (Cu-MOFs) using caffeic acid (CA) as a linker extracted from Satureja hortensis using ultrasonic bath. The density functional theory is used to discuss the Cu-MOF-binding reaction mechanism. In order to achieve a discrepancy between the energy levels of the interactive precursor orbitals, the molecules have been optimized using the B3LYP/6–31G method. The Taguchi method was used to optimize the key parameters for the synthesis of Cu-MOF. FT-IR, XRD, nitrogen adsorption, and SEM analyses are used to characterize it. The adsorption/desorption and SEM analyses suggested that Cu-MOF has a larger surface area of 284.94 m2/g with high porosity. Cu-MOF has shown anticancer activities against the human breast cancer (MDA-MB-468) cell lines, and it could be a potent candidate for clinical applications.

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