Antioxidant, DNA interaction, molecular docking and cytotoxicity studies of aminoethylpiperazine-containing macrocyclic binuclear copper(II) complexes

2016 ◽  
Vol 31 (8) ◽  
pp. e3669 ◽  
Author(s):  
C. Karthick ◽  
K. Karthikeyan ◽  
Purna Sai Korrapati ◽  
A. Kalilur Rahiman
Keyword(s):  
Molecular Docking ◽  
Dna Interaction ◽  
Binuclear Copper ◽  
Cytotoxicity Studies

scholarly journals DNA/BSA Binding, Molecular Docking, Nuclease Activity and Cytotoxicity Studies of Hydrazide Based Schiff Base Complexes

2019 ◽  
Vol 31 (12) ◽  
pp. 2941-2954
Author(s):  
Muthiah Chinnasamy ◽  
Andy Ramu
Keyword(s):  
Schiff Base ◽  
Molecular Docking ◽  
Metal Complexes ◽  
Binding Constant ◽  
Nuclease Activity ◽  
Binding Mode ◽  
Dna Interaction ◽  
Schiff Base Complexes ◽  
Spectral Techniques ◽  
Cytotoxicity Studies

A new series of hydrazide based Schiff base metal Cu(II)/Zn(II) complexes of the type [Cu(L1-L4)2] and [Zn(L1-L4)2] has been synthesized and characterized by various analytical and spectral techniques. The proposed geometry of metal complexes, square planar for Cu2+ ion and tetrahedral for Zn2+ ion was confirmed by the spectral and analytical results. DNA interaction with metal complexes was explored by spectral and molecular docking analysis. The results obtained indicates that Cu(II)/Zn(II) complexes interaction with DNA via an intercalative binding mode and its respective intrinsic binding constant (Kb) was found in the order of 7 > 8 > 5 > 6 > 3 > 4 > 1 > 2. Further, similar interactions of these metal complexes with BSA were found in the same order of binding constant. Furthermore, the complexes showed moderate cleavage ability with pUC19 DNA. Cytotoxicity studies confirmed the biological importance of the Schiff base complexes.

Synthesis, characterization, DFT calculation, Antifungal, Antioxidant, CT-DNA/pBR322 DNA interaction and molecular docking studies of heterocyclic analogs

2021 ◽  
pp. 131248
Author(s):  
Rabiya Mehandi ◽  
Rizwan Arif ◽  
Manish Rana ◽  
Saiema Ahmedi ◽  
Razia Sultana ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Dft Calculation ◽  
Dna Interaction ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Pbr322 Dna ◽  
Ct Dna

Two MnII , CuII complexes derived from 3,5-bis(1-imidazoly) pyridine: Synthesis, DNA binding, Molecular docking and cytotoxicity studies

2018 ◽  
Vol 33 (1) ◽  
pp. e4676 ◽  
Author(s):  
Mingchang Zhu ◽  
Jiaxing Liu ◽  
Junqi Su ◽  
Bo Meng ◽  
Yunhui Feng ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Dna Binding ◽  
Cytotoxicity Studies ◽  
Pyridine Synthesis

scholarly journals Functionalization of 3-chloroformylcoumarin to coumarin Schiff bases using reusable catalyst: an approach to molecular docking and biological studies

2018 ◽  
Vol 5 (5) ◽  
pp. 172416 ◽  
Author(s):  
Suresh S. Kumbar ◽  
Kallappa M. Hosamani ◽  
Gangadhar C. Gouripur ◽  
Shrinivas D. Joshi
Keyword(s):  
Molecular Docking ◽  
Heterogeneous Catalysts ◽  
Vero Cells ◽  
Reusable Catalyst ◽  
Subsequent Investigation ◽  
Antimicrobial Studies ◽  
Cytotoxicity Studies ◽  
Biological Studies ◽  
Simplified Procedure

Recently, heterogeneous catalysts have been explored eximiously in the synthesis of heterocyclic compounds. Therefore, here we used solid-supported heterogeneous silica sulfuric acid as a catalyst for the synthesis of Schiff's base of 3-chloroformylcoumarin in view of simplified procedure, reusability and acceptable efficiency, which are required in organic synthesis. An efficient and facile methodology is preferred for synthesis of a class of chromeno-3-substituted derivatives ( 1a–1l ) with good yields. The molecular docking results showed excellent binding interactions with the Mycobacterium tuberculosis InhA-D148G mutant (PDB: 4DQU). The same biomolecules were screened for their in vitro anti-tubercular activity against the M.tb H37Rv strain and antimicrobial studies. Physico-chemistry, toxicity prediction with IC50 value and bioactivity score were also calculated for title compounds. Most active compounds were further tested for cytotoxicity studies and exhibited low-level cytotoxicity against Vero cells. The suggested conjugates are promising lead compounds for the subsequent investigation in search of new anti-tubercular agents. All the conjugates were obtained within the range and followed the Lipinski rule of 5, indicating more ‘drug-like’ nature.

New bio-sensitive and biologically active single crystal of pyrimidine scaffold ligand and its gold and platinum complexes: DFT, antimicrobial, antioxidant, DNA interaction, molecular docking with DNA/BSA and anticancer studies

2018 ◽  
Vol 81 ◽  
pp. 144-156 ◽  
Author(s):  
Murugesan Sankarganesh ◽  
Jeyaraj Dhaveethu Raja ◽  
Karunganathan Sakthikumar ◽  
Rajadurai Vijay Solomon ◽  
Jegathalaprathaban Rajesh ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Single Crystal ◽  
Platinum Complexes ◽  
Dna Interaction ◽  
Biologically Active

scholarly journals Tel-Cu-NPs Catalyst: Synthesis of Naphtho[2,3-g]phthalazine Derivatives as Potential Inhibiters of Tyrosinase Enzymes and Their Investigation in Kinetic, Molecular Docking, and Cytotoxicity Studies

Catalysts ◽  
2020 ◽  
Vol 10 (12) ◽  
pp. 1442
Author(s):  
Keerthana Selvaraj ◽  
Ali Daoud ◽  
Saud Alarifi ◽  
Akbar Idhayadhulla
Keyword(s):  
Molecular Docking ◽  
Cell Lines ◽  
Kojic Acid ◽  
Docking Studies ◽  
Kinetic Behavior ◽  
One Pot ◽  
Catalyst Synthesis ◽  
Cytotoxicity Activity ◽  
Cytotoxicity Studies ◽  
High Yields

Novel one-pot synthesis naphtho[2,3-g]phthalazine (1a–1k) of Mannich base derivatives can be achieved via grindstone chemistry using a Tel-Cu-NPs (telmisartan-copper nanoparticles) catalyst. This method offers efficient mild reaction conditions and high yields. Tyrosinase inhibitory activity was evaluated for all synthesized compounds, along with analysis of kinetic behavior and molecular docking studies. The synthesized compound, 1c was (IC50 = 11.5 µM) more active than kojic acid (IC50 = 78.0 µM). Lineweaver Burk plots were used to analyze the kinetic behavior of the most active compound 1c, it was reversible and competitive behavior. Compound 1c and kojic acid occurred in the presence of 2-hydroxyketone, which has the same inhibitory mechanism. The molecular docking of compound 1c and the control kojic acid were docked against 2Y9X protein via the Schrodinger Suite. The compound 1c showed a respectable dock score (−5.6 kcal/mol) compared to kojic acid with a dock score of (−5.2 kcal/mol) in the 2Y9X protein. Cytotoxicity activity was also evaluated by using HepG2 (liver), MCF-7 (breast), and HeLa (cervical) cancer cell lines, and high activity for 1c (GI50 = 0.01, 0.03, and 0.04 µM, respectively) against all cell lines was found compared to standard and other compounds. Therefore, this study succeeded in testing a few promising molecules as potential antityrosinase agents.

Synthesis, characterisation, molecular docking, biomolecular interaction and cytotoxicity studies of novel ruthenium(ii)–arene-2-heteroarylbenzoxazole complexes

2019 ◽  
Vol 43 (8) ◽  
pp. 3291-3302 ◽  
Author(s):  
Sourav De ◽  
Shreya Ray Chaudhuri ◽  
Arpita Panda ◽  
Gajanan Rahosaheb Jadhav ◽  
R. Selva Kumar ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Biological Evaluation ◽  
Biomolecular Interaction ◽  
Cytotoxicity Studies

Ru(ii)–arene-2-heteroarylbenzoxazole complexes were synthesized and implemented for their biological evaluation.

scholarly journals Synthesis, Antimicrobial Activity and Molecular Docking of Novel Thiourea Derivatives Tagged with Thiadiazole, Imidazole and Triazine Moieties as Potential DNA Gyrase and Topoisomerase IV Inhibitors

Molecules ◽  
2020 ◽  
Vol 25 (12) ◽  
pp. 2766 ◽  
Author(s):  
Heba E. Hashem ◽  
Abd El-Galil E. Amr ◽  
Eman S. Nossier ◽  
Elsayed A. Elsayed ◽  
Eman M. Azmy
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Antimicrobial Agents ◽  
Biological Activities ◽  
Topoisomerase Iv ◽  
Thiourea Derivatives ◽  
E Coli ◽  
Cytotoxicity Studies ◽  
Ic50 Values

To develop new antimicrobial agents, a series of novel thiourea derivatives incorporated with different moieties 2–13 was designed and synthesized and their biological activities were evaluated. Compounds 7a, 7b and 8 exhibited excellent antimicrobial activity against all Gram-positive and Gram-negative bacteria, and the fungal Aspergillus flavus with minimum inhibitory concentration (MIC) values ranged from 0.95 ± 0.22 to 3.25 ± 1.00 μg/mL. Furthermore, cytotoxicity studies against MCF-7 cells revealed that compounds 7a and 7b were the most potent with IC50 values of 10.17 ± 0.65 and 11.59 ± 0.59 μM, respectively. On the other hand, the tested compounds were less toxic against normal kidney epithelial cell lines (Vero cells). The in vitro enzyme inhibition assay of 8 displayed excellent inhibitory activity against Escherichia coli DNA B gyrase and moderate one against E. coli Topoisomerase IV (IC50 = 0.33 ± 1.25 and 19.72 ± 1.00 µM, respectively) in comparison with novobiocin (IC50 values 0.28 ± 1.45 and 10.65 ± 1.02 µM, respectively). Finally, the molecular docking was done to position compound 8 into the E. coli DNA B and Topoisomerase IV active pockets to explore the probable binding conformation. In summary, compound 8 may serve as a potential dual E. coli DNA B and Topoisomerase IV inhibitor.

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