DFT, anticancer, antioxidant and molecular docking investigations of some ternary Ni(II) complexes with 2-[(E)-[4-(dimethylamino)phenyl]methyleneamino]phenol

Mohapatra, Ranjan K.; El-ajaily, M. M.; Alassbaly, Faten Suliman; Sarangi, Ashish K.; Das, Dillip Kumar; Maihub, A. A.; Ben-Gweirif, Salha Faraj; Mahal, Ahmed; Suleiman, Marharyta M.; Perekhoda, Lina; Azam, Mohammad; Al‐Noor, Taghreed H.

doi:10.1007/s11696-020-01342-8

Cited by 60 publications

(35 citation statements)

References 45 publications

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“…The formation of the complex is facilitated by the unfavorable donor-donor interaction, which occurs between the hydrogen proton of the substituted amino group of the pyrrolo( Mohapatra et al, 2020b , Mohapatra et al, 2020a , Mohapatra et al, 2020b , Mohapatra et al, 2020 , Mohapatra et al, 2020 , Lipsitch et al, 2020 , Mohapatra and Rahman, 2020 , Almendros, 2020 , Tiwari et al, 2020 , Ramteke et al, 2019 , Saadat et al, 2020 , Baildya et al, 2020 , Milenkovic et al, 2020 , Cardoso and Mendanha, 2021 , Kodchakorn et al, 2020 , Sahu et al, 2020 , Jin et al, 2020 , GaussView 6.0, (Gaussian Inc., Wallingford, CT, USA), 2019 , Becke, 1993 , Frisch, 2009 , Mahapatra et al, 2013 , Sarangi et al, 2020 , El-ajaily et al, 2019 , Yousef et al, 2012 , Yousef et al, 2013 , Govindarajan et al, 2012 , Pearson, 1989 , Padmanabhan et al, 2007 , Alam et al, 2019 , Jans and Wagstaff, 2020 , Al-Tawfiq et al, 2020 , Monforte et al, 2020 , Amin et al, 2020 , Daina et al, 2017 , El-Saadi et al, 2015 Dec , http://www.swissadme.ch/ (as accessed on 30th Oct., 2020 , Lipinski et al, 2001 , Veber et al, 2002 , https://www.3ds.com/products-services/biovia/products/molecular-modeling-simulation/biovia-discovery-studio/ (as accessed on 30th Oct., 2020 )( Mohapatra et al, 2020a , Mohapatra et al, 2020b , Mohapatra and Rahman, 2020 )triazin cycle with the residue of amino acid Thr26. The π-H π-Sulphur interaction takes place between the pyrrolo( Mohapatra et al, 2020b , Mohapatra et al, 2020a , Mohapatra et al, 2020b , Mohapatra et al, 2020 , Mohapatra et al, 2020 , Lipsitch et al, 2020 , Mohapatra and Rahman, 2020 , …”

Section: Results Of the Docking Studymentioning

confidence: 99%

“…The ligands were prepared by using MGL Tools 1.5.6 program and optimized with Avogadro program. The calculations were performed as reported previously ( Mohapatra et al, 2020 , Alam et al, 2019 ). The active macromolecule center of COVID-19 main protease (M pro ) (PDB ID:6LU7) obtained formhe Protein Data Bank was used as the biological target for the docking analysis.…”

Section: Dft Investigationsmentioning

confidence: 99%

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Computational investigations of three main drugs and their comparison with synthesized compounds as potent inhibitors of SARS-CoV-2 main protease (Mpro): DFT, QSAR, molecular docking, and in silico toxicity analysis

Mohapatra¹,

Perekhoda

Azam

et al. 2021

Journal of King Saud University - Science

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In this study, we examined five previously synthesized compounds and checked their binding affinity towards the SARS-CoV-2 main protease (M pro ) by molecular docking study, and compared the data with three FDA approved drugs, i.e., Remdesivir, Ivermectine and Hydroxychlorochine. In addition, we have investigated the docking study against the main protease of SARS-CoV-2 (M pro ) by using Autodock 4.2 software package. The results suggested that the investigated compounds have property to bind the active position of the protein as reported in approved drugs. Hence, further experimental studies are required. The formation of intermolecular interactions, negative values of scoring functions, free binding energy and the calculated binding constants confirmed that the studied compounds have significant affinity for the specified biotarget. These studied compounds were passed the drug-likeness criteria as suggested by calculating ADME data by SwissADME server. Moreover, the ADMET properties suggested that the investigated compounds to be orally active compounds in human. Furthermore, density functional computations (DFT) were executed by applying GAUSSIAN 09 suit program. In addition, Quantitative Structure-Activity Relationship (QSAR) was studied by applying HyperChem Professional 8.0.3 program.

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Section: Results Of the Docking Studymentioning

confidence: 99%

Section: Dft Investigationsmentioning

confidence: 99%

Computational investigations of three main drugs and their comparison with synthesized compounds as potent inhibitors of SARS-CoV-2 main protease (Mpro): DFT, QSAR, molecular docking, and in silico toxicity analysis

Mohapatra¹,

Perekhoda

Azam

et al. 2021

Journal of King Saud University - Science

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“…It is well documented that the energy values of the HOMOs and LUMOs for a specific molecule can be used as a qualitative tool to describe the molecule’s ability to donate or receive electrons from a receptor molecule [ 56 , 57 , 58 ]. The Frontier Molecular Orbital (FMO) levels and their corresponding energy gaps were measured to determine their antifungal [ 59 , 60 ], anticancer [ 61 , 62 , 63 ], antimicrobial [ 64 , 65 , 66 , 67 ], cytotoxic [ 68 , 69 , 70 ], and antiviral activities [ 56 ] as well as application in a new-drug-design field [ 71 , 72 ]. The FMOs also provide realistic qualitative evidence for the excitation characteristics for various chemical and pharmacological processes [ 56 , 73 , 74 , 75 , 76 ].…”

Section: Resultsmentioning

confidence: 99%

A New Family of Benzo[h]Chromene Based Azo Dye: Synthesis, In-Silico and DFT Studies with In Vitro Antimicrobial and Antiproliferative Assessment

Abd‐El‐Aziz

Alsaggaf

Assirey

et al. 2021

IJMS

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The high biological activity of the chromene compounds coupled with the intriguing optical features of azo chromophores prompted our desire to construct novel derivatives of chromene incorporating azo moieties 4a-l, which have been prepared via a three-component reaction of 1-naphthalenol-4-[(4-ethoxyphenyl) azo], 1, with the benzaldehyde derivatives and malononitrile. The structural identities of the azo-chromene 4a-l were confirmed on the basis of their spectral data and elemental analysis, and a UV–visible study was performed in a Dimethylformamide (DMF) solution for these molecules. Additionally, the antimicrobial activity was investigated against four human pathogens (Gram-positive and Gram-negative bacteria) and four fungi, employing an agar well diffusion method, with their minimum inhibitory concentrations being reported. Molecules 4a, 4g, and 4h were discovered to be more efficacious against Syncephalastrum racemosum (RCMB 05922) in comparison to the reference drugs, while compounds 4b and 4h demonstrated the highest inhibitory activity against Escherichia coli (E. coli) in evaluation against the reference drugs. Moreover, their cytotoxicity was assessed against three different human cell lines, including human colon carcinoma (HCT-116), human hepatocellular carcinoma (HepG-2), and human breast adenocarcinoma (MCF-7) with a selection of molecules illustrating potency against the HCT-116 and MCF-7 cell lines. Furthermore, the molecular modeling results depicted the binding interactions of the synthesized compounds 3b and 3h in the active site of the E. coli DNA gyrase B enzyme with a clear SAR (structure–activity relationship) analysis. Lastly, the density functional theory’s (DFTs) theoretical calculations were performed to quantify the energy levels of the Frontier Molecular Orbitals (FMOs) and their energy gaps, dipole moments, and molecular electrostatic potentials. These data were utilized in the chemical descriptor estimations to confirm the biological activity.

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“…Schiff bases derived from the condensation of an amino and a carbonyl compound, form an important class of ligands that have the propensity to bind almost all metal ions via azomethine nitrogen [1] . The chemistry of Schiff bases has been discussed extensively over the past few decades due to the most versatile starting compounds in coordination chemistry, exhibit significant biological applications including antifungal, antibacterial, antiviral, anticancer and antioxidant activities [2,3] …”

Section: Introductionmentioning

confidence: 99%

Metal complexes of Tridentate Schiff base: Synthesis, Characterization, Biological Activity and Molecular Docking Studies with COVID‐19 Protein Receptor

Mohamed

Omar

Ahmed

2021

Zeitschrift anorg allge chemie

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Mononuclear chelates of Cr(III), Mn(II), Fe(III), Ni(II), Cu(II), Zn(II) and Cd(II) resulting from new tridentate Schiff base ligand , 4-((1-(5-acetyl-2,4-dihydroxyphenyl)ethylidene)amino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one, were synthesized and characterized via various spectroscopic methods. Metal to ligand ratio was found to be 1:1, which was revealed via elemental analysis. IR has sharp out that the coordination of the ligand towards the metal ions was carried out via NOO atoms. UV-Vis, 1 HNMR spectral data, molar conductance measurements, BET surface area, melting points and theoretically through density function theory were used such as characterizing techniques in supporting of further interpretation of the complexes structures. The complexes were octahedral except Cu(II) and Ni(II) complexes were tetrahedral as suggested through the magnetic moment measurement. The complexes were found to have surface area, pore volume and particle radius 23-176 m 2 g -1 , 0.02-0.33 cc/g and 8.71-4.32 nm, respectively, as pointed out from BET measurement. Schiff base ligand and its metal complexes were tested in vitro to estimate their bactericidal activity opposed to Gram-negative and Gram-positive bacteria and antifungal organisms. In the recent incident of a novel coronavirus (SARS-CoV-2) spreads, antiviral drug detection is of most importance. MOE 2008 was used headed for screen potential drugs with molecular docking by the structural protein and non-structural protein sites of new coronavirus and the study was constructed to molecular docking without validation through MD simulations. Interactions with the main protease may play a key role in fighting against viruses.

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DFT, anticancer, antioxidant and molecular docking investigations of some ternary Ni(II) complexes with 2-[(E)-[4-(dimethylamino)phenyl]methyleneamino]phenol

Cited by 60 publications

References 45 publications

Computational investigations of three main drugs and their comparison with synthesized compounds as potent inhibitors of SARS-CoV-2 main protease (Mpro): DFT, QSAR, molecular docking, and in silico toxicity analysis

Computational investigations of three main drugs and their comparison with synthesized compounds as potent inhibitors of SARS-CoV-2 main protease (Mpro): DFT, QSAR, molecular docking, and in silico toxicity analysis

A New Family of Benzo[h]Chromene Based Azo Dye: Synthesis, In-Silico and DFT Studies with In Vitro Antimicrobial and Antiproliferative Assessment

Metal complexes of Tridentate Schiff base: Synthesis, Characterization, Biological Activity and Molecular Docking Studies with COVID‐19 Protein Receptor

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