Synthesis, Comparative in vitro Antibacterial, Antioxidant & UV fluorescence studies of bis Indole Schiff bases and Molecular docking with ct‐DNA & SARS‐CoV‐2 M pro

Luminescence ◽  
2021 ◽  
Author(s):  
Sugandha Singhal ◽  
Pankaj Khanna ◽  
Leena Khanna
Keyword(s):  
Molecular Docking ◽  
Schiff Bases ◽  
Fluorescence Studies ◽  
Uv Fluorescence ◽  
Ct Dna

Synthesis and molecular docking of hybrids ionic azole Schiff bases as novel CDK1 inhibitors and anti-breast cancer agents: in vitro and in vivo study

2021 ◽  
pp. 131041
Author(s):  
Waleed M. Serag ◽  
Faten Zahran ◽  
Yasmin M. Abdelghany ◽  
Reda F.M. Elshaarawy ◽  
Moustafa S. Abdelhamid
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Schiff Bases ◽  
In Vivo Study

Antioxidant, antimicrobial, and molecular docking studies of novel chalcones and Schiff bases bearing 1, 4-naphthoquinone moiety

2021 ◽  
Vol 19 ◽  
Author(s):  
Nadia Ali Ahmed Elkanzi ◽  
Hajer Hrichi ◽  
Rania B. Bakr
Keyword(s):  
Molecular Docking ◽  
Schiff Bases ◽  
Active Sites ◽  
Radical Scavenging ◽  
Docking Studies ◽  
Antimicrobial Compounds ◽  
Molecular Docking Studies ◽  
Fungal Strains ◽  
Chemical Structures

Background: The 1,4-naphthoquinone ring has attracted prominent interest in the field of medicinal chemistry due to its potent pharmacological activity as antioxidant, antibacterial, antifungal, and anticancer. Objective: Herein, a series of new Schiff bases (4-6) and chalcones (8a-c & 9a-d) bearing 1,4-naphthoquinone moiety were synthesized in good yields and were subjected to in-vitro antimicrobial, antioxidant, and molecular docking testing. Methods: A facile protocol has been described in this study for the synthesis of new derivatives (4-7, 8a-c, and 9a-d) bearing 1,4-naphthoquinone moiety. The chemical structures of all the synthesized compounds were identified by 1H-NMR, 13C-NMR, MS, and elemental analyses. Moreover, these derivatives were assessed for their in-vitro antimicrobial activity against gram-positive, gram-negative bacteria, and fungal strains. Further studies were conducted to test their antioxidant activity using DPPH (2,2-diphenyl-1-picrylhydrazyl) scavenging assay. Molecular docking studies were realized to identify the most likely interactions of the novel compounds within the protein receptor. Results: The antimicrobial results showed that most of the compounds displayed good efficacy against both bacterial and fungal strains. The antioxidant study revealed that compounds 9d, 9a, 9b, 8c, and 6 exhibited the highest radical scavenging activity. Docking studies of the most active antimicrobial compounds within GLN- 6-P, recorded good scores with several binding interactions with the active sites. Conclusion: Based on the obtained results, it was found that compounds 8b, 9b, and 9c displayed the highest activity against both bacterial and fungal strains. The obtained findings from the DPPH radical scavenging method revealed that compounds 9d and 9a exhibited the strongest scavenging potential. The molecular docking studies proved that the most active antimicrobial compounds 8b, 9b and 9c displayed the highest energy binding scores within the glucosamine-6-phosphate synthase (GlcN-6-P) active site.

Synthesis, DNA/protein binding, molecular docking, DNA cleavage and in vitro anticancer activity of nickel(ii) bis(thiosemicarbazone) complexes

RSC Advances ◽  
2015 ◽  
Vol 5 (57) ◽  
pp. 46031-46049 ◽  
Author(s):  
Jebiti Haribabu ◽  
Kumaramangalam Jeyalakshmi ◽  
Yuvaraj Arun ◽  
Nattamai S. P. Bhuvanesh ◽  
Paramasivan Thirumalai Perumal ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Protein Binding ◽  
Anticancer Activity ◽  
Dna Cleavage ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Thiosemicarbazone Complexes ◽  
Ct Dna

Cytotoxic nickel(ii) complexes with an N-substituted isatin thiosemicarbazone were synthesized and their interaction with CT DNA and BSA protein was investigated, which was supported by molecular docking studies.

scholarly journals Synthesis, Computational studies, DNA-binding and cytotoxicity of 4-Thiazolidonone-cyclopropyl hybrid

2021 ◽  
Author(s):  
MD MUSHTAQUE ◽  
Fernando Avecilla ◽  
Mariyam Jahan ◽  
Irfan Ahmad ◽  
Mohd Saeed ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Dna Binding ◽  
Computational Study ◽  
Docking Study ◽  
Moderate Activity ◽  
Binding Studies ◽  
Molecular Docking Study ◽  
Spectral Techniques ◽  
Ct Dna

Abstract A derivative of 4-Thiazolidinone derivative endowing cyclopropyl ring substituted at 3-nitrogen positioned was synthesized that was further evaluated against cancerous cell lines MCF-7. The structure of synthesized compound (6) was well characterized by different spectral techniques such as FT-IR, UV-Visible, 1H-NMR, 13C-NMR and mass spectrophotometer. X-ray single crystal structure and Computational study (DFT) study revealed that compound (6) adopted (2Z, 5Z)-configuration. Preliminary In vitro study suggested that compound (6) displayed moderate activity bearing IC50(161.0 μM). The DNA binding studies (Ct-DNA) with compound (6) was performed. The study suggested that bound with DNA exhibiting binding constant Kb = 3.3 x 104 LMol-1). Furthermore, the binding study was complemented by Molecular docking possessingDNA binding studies (Ct-DNA) were performed. Final compound (6) exhibited moderate cytotoxicity effect (IC50 = 161.0 μM) and DNA binding ability (Kb = 3.3 x 104 LMol-1). The experimental findings were completed by molecular docking study.

Co(II), Ni(II) and Cu(II) complexes with coumarin-8-yl Schiff-bases: Spectroscopic, in vitro antimicrobial, DNA cleavage and fluorescence studies

2011 ◽  
Vol 79 (5) ◽  
pp. 1128-1136 ◽  
Author(s):  
Sangamesh A. Patil ◽  
Shrishila N. Unki ◽  
Ajaykumar D. Kulkarni ◽  
Vinod H. Naik ◽  
Prema S. Badami
Keyword(s):  
Schiff Bases ◽  
Dna Cleavage ◽  
Fluorescence Studies

Isatin based Schiff bases as inhibitors of α-glucosidase: Synthesis, characterization, in vitro evaluation and molecular docking studies

2015 ◽  
Vol 60 ◽  
pp. 42-48 ◽  
Author(s):  
Fazal Rahim ◽  
Fazal Malik ◽  
Hayat Ullah ◽  
Abdul Wadood ◽  
Fahad Khan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Schiff Bases ◽  
Docking Studies ◽  
In Vitro Evaluation ◽  
Molecular Docking Studies

scholarly journals Synthesis, DNA Binding, and Molecular Docking Studies of Dimethylaminobenzaldehyde-Based Bioactive Schiff Bases

2019 ◽  
Vol 2019 ◽  
pp. 1-14 ◽  
Author(s):  
Zainab M. Almarhoon ◽  
Wedad A. Al-Onazi ◽  
Asma A. Alothman ◽  
Amal M. Al-Mohaimeed ◽  
Eida S. Al-Farraj
Keyword(s):  
Molecular Docking ◽  
Schiff Bases ◽  
Therapeutic Potential ◽  
Condensation Reaction ◽  
Bacterial Species ◽  
Dynamics Simulation ◽  
Diffusion Method ◽  
Bacterial Strains ◽  
Molecular Docking Study ◽  
Ct Dna

A new series of p-dimethylaminobenzaldehyde derivatives were tested for therapeutic potential by exploring their properties through characterization. The derivatives were synthesized by 1 : 1 condensation reaction of p-dimethylaminobenzaldehyde and substituted amines. The synthesized compounds 1–8 were characterized by different characterization techniques including IR, mass, 1H NMR, and 13C NMR spectroscopy, elemental analysis, and mass spectrometry. Furthermore, binding of these Schiff bases to Ct-DNA was examined by absorption spectroscopy, fluorescence quenching, circular dichroic, viscosity measurement, molecular docking, and molecular dynamics simulation methods. Schiff bases were tested for antimicrobial activity against bacterial species Escherichia coli, Klebsiella pneumoniae, Pseudomonas aeruginosa, and Staphylococcus aureus by the disc diffusion method. The pharmacological treatment of Schiff bases showed that 1–8 have promising potential against tested bacterial strains. The molecular docking study of the target compounds was also carried out against B-DNA dodecamer d(CGCGAATTCGCG)2, and it has been found that 1–8 can bind to Ct-DNA via an intercalative mode. DPPH free radical and hydrogen peroxide scavenging assays were employed to assess the antioxidant potential of synthesized Schiff bases.

scholarly journals Synthesis of Benzimidazole–Based Analogs as Anti Alzheimer’s Disease Compounds and Their Molecular Docking Studies

Molecules ◽  
2020 ◽  
Vol 25 (20) ◽  
pp. 4828
Author(s):  
Bushra Adalat ◽  
Fazal Rahim ◽  
Muhammad Taha ◽  
Foziah J. Alshamrani ◽  
El Hassane Anouar ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Schiff Bases ◽  
Docking Studies ◽  
Acetylcholinesterase Inhibition ◽  
Spectroscopic Techniques ◽  
Standard Drug ◽  
Molecular Docking Studies ◽  
Docking Simulations ◽  
Ic50 Values

We synthesized 10 analogs of benzimidazole-based thiosemicarbazide 1 (a–j) and 13 benzimidazole-based Schiff bases 2 (a–m), and characterized by various spectroscopic techniques and evaluated in vitro for acetylcholinesterase (AchE) and butyrylcholinesterase (BchE) inhibition activities. All the synthesized analogs showed varying degrees of acetylcholinesterase and butyrylcholinesterase inhibitory potentials in comparison to the standard drug (IC50 = 0.016 and 4.5 µM. Amongst these analogs 1 (a–j), compounds 1b, 1c, and 1g having IC50 values 1.30, 0.60, and 2.40 µM, respectively, showed good acetylcholinesterase inhibition when compared with the standard. These compounds also showed moderate butyrylcholinesterase inhibition having IC50 values of 2.40, 1.50, and 2.40 µM, respectively. The rest of the compounds of this series also showed moderate to weak inhibition. While amongst the second series of analogs 2 (a–m), compounds 2c, 2e, and 2h having IC50 values of 1.50, 0.60, and 0.90 µM, respectively, showed moderate acetylcholinesterase inhibition when compared to donepezil. Structure Aactivity Relation of both synthesized series has been carried out. The binding interactions between the synthesized analogs and the enzymes were identified through molecular docking simulations.

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