An efficient synthesis towards the core of Crinipellin: TD-DFT and docking studies

Sahu, Raghaba; Mohapatra, Ranjan K.; Al‐Resayes, Saud I.; Das, Dillip Kumar; Parhi, Pankaj Kumar; Rahman, Shakilur; Pintilie, Lucia; Kumar, Manjeet; Azam, Mohammad; Ansari, Azaj

doi:10.1016/j.jscs.2020.101193

Cited by 13 publications

(3 citation statements)

References 40 publications

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“…As previously stated, the bond angles in the Cd(II) coordination sphere were investigated the octahedral geometry. Intramolecular hydrogen connections can be attributed to the reduction of the metal chloride angles [14,11,30] …”

Section: Resultsmentioning

confidence: 99%

“…This potential distribution leads to the complexation reaction, which is further confirmed by the electrostatic potential distribution of the Cd(II) complex, where the largest negative charge is surrounded by the metal center (Figure 4b). In addition to the increase of the electron negative capacity of oxygen and nitrogen in Cd(II) complex than free H 2 L, the Mulliken electron negative is the favored location for electrical attacks with metal ion [11,14,30] …”

Section: Resultsmentioning

confidence: 99%

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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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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

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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“…Therefore, study of repurposed drugs—camostat mesylate, hydroxychloroquine, nitazoxanide, and oseltamivir—are of interest. Recently, the use of computational tools in addition to in silico studies has become quite popular, since it discerns a drug’s quantum chemical properties efficiently [ 63 , 64 ]. Herein, we are providing insights into the repurposed drugs—camostat mesylate, hydroxychloroquine, nitazoxanide, and oseltamivir—by using semi-empirical approach.…”

Section: Introductionmentioning

confidence: 99%

A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory

et al. 2022

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The pandemic, COVID-19, has caused social and economic disruption at a larger pace all over the world. Identification of an effective drug for the deadliest disease is still an exigency. One of the most promising approaches to combat the lethal disease is use of repurposed drugs. This study provides insights into some of the potential repurposed drugs viz. camostat mesylate, hydroxychloroquine, nitazoxanide, and oseltamivir in terms of the computational quantum chemical method. Properties of these compounds have been elucidated in terms of Conceptual Density Functional Theory (CDFT)-based descriptors, IR spectra, and thermochemical properties. Computed results specify that hydroxychloroquine is the most reactive drug among them. Thermochemical data reveals that camostat mesylate has the utmost heat capacity, entropy, and thermal energy. Our findings indicate that camostat mesylate and hydroxychloroquine may be investigated further as potential COVID-19 therapeutics. We anticipate that the current study will aid the scientific community to design and develop viable therapeutics against COVID-19.

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DFT and TDDFT exploration on the role of pyridyl ligands with copper toward bonding aspects and light harvesting

Ahmed,

Gupta,

Ansari

2023

J Mol Model

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An efficient synthesis towards the core of Crinipellin: TD-DFT and docking studies

Cited by 13 publications

References 40 publications

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

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

A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory

DFT and TDDFT exploration on the role of pyridyl ligands with copper toward bonding aspects and light harvesting

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