Synthesis, characterization, computational studies and biological activity evaluation of Cu, Fe, Co and Zn complexes with 2-butanone thiosemicarbazone and 1,10-phenanthroline ligands as anticancer and antibacterial agents

Khan, Tahmeena; Azad, Iqbal; Ahmad, Rumana; Raza, Saman; Dixit, Shalini; Joshi, Seema; Khan, Abdul Rahman

doi:10.17179/excli2017-984

Cited by 6 publications

(3 citation statements)

References 36 publications

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“…It is well known that DNA is identical in all organisms. Ames test is executed with Salmonella Typhimurium and Escherichia coli to recognize the possible human carcinogens [ 210 ].…”

Section: Ligand-based Drug Discovery Toolsmentioning

confidence: 99%

Updates on Drug Designing Approach Through Computational Strategies: a Review

et al. 2023

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The drug discovery and development (DDD) process in pursuit of novel drug candidates is a challenging procedure requiring lots of time and resources. Therefore, computer-aided drug design (CADD) methodologies are used extensively to promote proficiency in drug development in a systematic and time-effective manner. The point in reference is SARS-CoV-2 which has emerged as a global pandemic. In the absence of any confirmed drug moiety to treat the infection, the science fraternity adopted hit and trial methods to come up with a lead drug compound. This article is an overview of the virtual methodologies, which assist in finding novel hits and help in the progression of drug development in a short period with a specific medicinal solution.

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“…It is well known that DNA is identical in all organisms. Ames test is executed with Salmonella Typhimurium and Escherichia coli to recognize the possible human carcinogens [ 210 ].…”

Section: Ligand-based Drug Discovery Toolsmentioning

confidence: 99%

Updates on Drug Designing Approach Through Computational Strategies: a Review

et al. 2023

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“…The 3D X-ray protein crystal structure of the main protease (PDB code 6LU7), papain-like protease (PDB code 6W9C), helicase protein (PDB code 5RMD), ACE-2 proteins (PDB code 1O8A, 6LZG and 6M0J) and spike glycoproteins (PDB code 6VYB and 6VXX ) were retrieved from the protein data bank server (https://www.rcsb.org/). The structure was prepared and purify for molecular docking (Figure 2) (Ahmad, 2019;Contreras-Puentes & Alviz-Amador, 2020;Khan et al, 2018).…”

Section: Protein Prepara Onmentioning

confidence: 99%

In silico Investigation of inhibitory characteristics of phytoconstituents from Moringa oleifera against SARS-CoV-2 viral proteins

Shrivastava¹,

Chaudhary²,

Shrestha³

et al. 2022

NRFHH

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The global pandemic situation caused by rare viral pneumonia occurs in late December 2019 in Wuhan, China, which we now recognize as COVID-19. The molecular docking was used to identify potential phytoconstituents of Moringa oleifera and reference drug hydroxychloroquine on SARS-CoV-2 main protein by using AutoDock 4.2.6 and Auto dock Vina. All the physicochemical and bioactive parameters (ADME, toxicity study, receptor interaction, PASS analysis, drug-likeness) were determined using different online validated software. The binding energy of all SAR-CoV-2 proteins with selected phytoconstituents of Moringa oleifera were found to be beta carotene, vitamin E; myricetin, quercetin showed the highest binding affinity with all interacting proteins comparable with other drugs and reference drug hydroxychloroquine as an order: beta carotene > myricetin > quercetin > vitamin E> hydroxychloroquine>quinic acid. The MD simulation analysis of viral protein (6MOJ) with beta carotene, vitamin E and myricetin demonstrated strong stability at 300 K. All three complexes exhibit persistent RMSDs value (0.25 – 1.5 Å) of protein side-chain Cα atoms during the 3 ns MD simulation time scale. The minor changes of all three ligands with 2 different viral proteins increasing the compactness of ligands with protein in radius of gyration suggested the strong structural activity of ligands and the least fluctuation during the MD simulation (31.2, 30.0 and 31.2), respectively. In the present study revealed that all the active constituents of Moringa oleifera show good binding affinity, but beta carotene and myricetin have an excellent affinity with SARS-CoV-2 proteins respectively.

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“…The complexes were also tested against A549 and MDA-MB-231 cancer cell lines. Cu(II) complex showed maximum activity against the MDA cell line and also exhibited mild antibacterial activity against S. aureus [ 33 ]. In a different study, the Cu(II) complexes of an estrone-salicylaldehyde thiosemicarbazone and its terminal N-mono- and dimethylated derivatives were synthesized.…”

Section: Introductionmentioning

confidence: 99%

Computational Drug Designing, Synthesis, Characterization and Anti-bacterial Activity Evaluation of Some Mixed Ligand–Metal Complexes of 2-hydroxybenzaldehydethiosemicarbazone as Primary Ligand

Khan¹,

Zehra²,

Fatima³

et al. 2023

Chemistry Africa

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This paper reports the mixed ligand–metal complexes of CuSO 4 ·5H 2 O and ZnSO 4 ·7H 2 O with salicylaldehyde thiosemicarbazone (2-hydroxybenzaldehyde thiosemicarbazone) as primary ligand and imidazole (im), pyridine (py) and triphenylphosphine (PPh 3 ) as secondary ligands through a general preparatory route. The ligand and complexes were characterized by FTIR, UV, 1 H-NMR and molar conductance techniques. Computational studies to know the physicochemical parameters, bioactivity scores, absorption, distribution, metabolism, excretion and toxicity (ADMET) properties were carried out through Molinspiration, SwissADME and admetSAR softwares. Molecular docking was perfomed with M pro of SARS-CoV-2 (PDB i.d.6LU7), Aspartate Kinase (PDB i.d.5YEI) and Transforming Growth Factor β (PDB i.d. 3KFD) using PyRx automated docking software. The antibacterial activity was tested using Agar well method. Computational findings revealed that almost all the complexes had clogP values less than 5 indicating their bioavailability. The bioactivity scores of the complexes were between moderate to good. The mixed ligand complexes having imidazole as secondary ligand displayed relatively high FCsp 3 , indicating their potential as lead candidates. [Zn(C 8 H 9 N 3 OS)(PPh 3 ) 2 (SO 4 )] and [Cu(C 8 H 9 N 3 OS)(im) 2 (SO 4 )] exhibited appreciable binding affinity against the selected proteins. Furthermore, the molecular simulation findings with the ligated [Cu(C 8 H 9 N 3 OS)(im) 2 (SO 4 )] and aspartate kinase showed compact folding, less deviations and significant stability. The stability of the ligand was further confirmed by the frontier molecular orbitals (FMOs) gap. The energy gap (− 0.423 eV) indicated molecular stability. The ligand was active against L. monocytogenes, S. aureus and E.coli having zone of inhibition of 11, 11 and 10 mm respectively. Among the complexes, [Cu(C 8 H 9 N 3 OS)(im) 2 (SO 4 )] had the minimum inhibitory concentrations (MIC) ranging between 32 and 128 µg/mL against the selecetd bacterial strains. Graphical Abstract Supplementary Information The online version contains supplementary material available at 10.1007/s42250-023-00640-4.

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Synthesis, characterization, computational studies and biological activity evaluation of Cu, Fe, Co and Zn complexes with 2-butanone thiosemicarbazone and 1,10-phenanthroline ligands as anticancer and antibacterial agents

Cited by 6 publications

References 36 publications

Updates on Drug Designing Approach Through Computational Strategies: a Review

Updates on Drug Designing Approach Through Computational Strategies: a Review

<i>In silico</i> Investigation of inhibitory characteristics of phytoconstituents from <i>Moringa oleifera</i> against SARS-CoV-2 viral proteins

Computational Drug Designing, Synthesis, Characterization and Anti-bacterial Activity Evaluation of Some Mixed Ligand–Metal Complexes of 2-hydroxybenzaldehydethiosemicarbazone as Primary Ligand

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