In‐vitro investigation of biophysical interactions between Ag(I) complexes of bis (methyl)(thia/selena) salen and ct‐DNA via multi‐spectroscopic, physicochemical and molecular docking methods along with cytotoxicity study

Luminescence ◽  
2021 ◽  
Author(s):  
Mamta Tripathi ◽  
Syed Rabbani ◽  
Stalin Antony ◽  
Abdul Malik ◽  
Rama Pande ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Vitro Investigation ◽  
Biophysical Interactions ◽  
Ct Dna

scholarly journals Synthesis, Characterization, Biological Screening, ADME and Molecular Docking Studies of 2-Phenyl Quinoline-4-Carboxamide Derivatives

2020 ◽  
Vol 32 (5) ◽  
pp. 1151-1157 ◽  
Author(s):  
P. Raghurama Shetty ◽  
G. Shivaraja ◽  
G. Krishnaswamy ◽  
K. Pruthviraj ◽  
Vivek Chandra Mohan ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
Molecular Docking ◽  
Anticancer Activity ◽  
In Silico ◽  
Active Sites ◽  
Docking Studies ◽  
Spectrometric Analysis ◽  
Molecular Docking Studies ◽  
In Vitro Investigation

In this work, some 2-phenyl quinoline-4-carboxamide derivatives (5a-j) were synthesized via base catalyzed Pfitzinger reaction of isatin and acetophenone followed by C-N coupling reaction using POCl3 and assessed them for their in vitro antimicrobial and anticancer activity. The structure of newly synthesized compound were established by FT-IR, 1H & 13C NMR and Mass spectrometric analysis. The synthesized carboxamides were subjected to preliminary in vitro antibacterial activity as well as for antifungal activity. Results of antibacterial activity were compared with standard antibacterial (ciprofloxocin) and antifungal (fluconozole). Among the tested compounds, 5d, 5f and 5h exhibited promising activity with zone of inhibition ranging from 10 to 25 mm. Further, the anticancer activity determined using MTT assay against two cancer cell lines. Compounds 5b, 5d, 5f and 5h showed good anticancer activity among all the other derivatives. In order to correlate the in vitro results, in silico ADME and Molecular docking studies were carried out for (5a-j). ADME properties results showed that all the compounds obey rule of Five rule except 5a, 5e and 5g compound. Molecular docking studies of the synthesized compounds showed good binding affinity through hydrogen bond interactions with key residues on active sites as well as neighboring residues within the active site of chosen target proteins viz. antibacterial, antifungal and anticancer. Comparison of both results of in silico as well as in vitro investigation suggests that the synthesized compounds may act as potential antimicrobial as well as anticancer agents.

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.

In vitro investigation of the interaction between the hepatitis C virus drug sofosbuvir and human serum albumin through 1H NMR, molecular docking, and spectroscopic analyses

2016 ◽  
Vol 40 (3) ◽  
pp. 2530-2540 ◽  
Author(s):  
Hongqin Yang ◽  
Yanmei Huang ◽  
Di Wu ◽  
Jin Yan ◽  
Jiawei He ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Hepatitis C Virus ◽  
Hepatitis C ◽  
Human Serum Albumin ◽  
Binding Mechanism ◽  
Quantitative Investigation ◽  
Qualitative And Quantitative ◽  
Spectroscopic Analyses ◽  
In Vitro Investigation

The qualitative and quantitative investigation of sofosbuvir and HSA interaction provides a convictive explanation for its binding mechanism.

Bile sequestration potential of an edible mineral (clinoptilolite) under simulated digestion of a high-fat meal: an in vitro investigation

2015 ◽  
Vol 6 (12) ◽  
pp. 3818-3827 ◽  
Author(s):  
Aleksandra S. Kristo ◽  
Garyfallia Tzanidaki ◽  
Andreas Lygeros ◽  
Angelos K. Sikalidis
Keyword(s):  
Molecular Docking ◽  
Bile Acids ◽  
Cholic Acid ◽  
High Fat ◽  
Simulated Digestion ◽  
Sequestration Potential ◽  
In Vitro Investigation ◽  
Fat Meal

Bile was sequestered with clinoptilolite under simulated digestion of a high-fat meal. Molecular docking modeling indicates the most electronegative parts of the bile acids (here: cholic acid) docking at an electropositive region of the clinoptilolite matrix.

In vitro investigation of domain specific interactions of phenothiazine dye with serum proteins by spectroscopic and molecular docking approaches

RSC Advances ◽  
2014 ◽  
Vol 4 (68) ◽  
pp. 36267-36281 ◽  
Author(s):  
Arumugam Selva Sharma ◽  
Shanmugam Anandakumar ◽  
Malaichamy Ilanchelian
Keyword(s):  
Molecular Docking ◽  
Human Serum Albumin ◽  
Bovine Serum Albumin ◽  
Serum Albumin ◽  
Serum Proteins ◽  
Chemotherapeutic Agent ◽  
Specific Interactions ◽  
Domain Specific ◽  
In Vitro Investigation

In the present study the interaction of the chemotherapeutic agent, Azure A (AZA) with Human Serum Albumin (HSA) and Bovine Serum Albumin (BSA) was investigated by multi spectroscopic and molecular docking methods.

Synthesis, Molecular Docking, and In Vitro Investigation of 1,1'-Diaryl- 3,3'-(p-phenylenedicarbonyl) dithioureas as Urease Inhibitors

2020 ◽  
Vol 17 (4) ◽  
pp. 254-259
Author(s):  
Hummera Rafique ◽  
Fizza Tahira ◽  
Syeda Zar Afshan ◽  
Muhammad Naseem ◽  
Naghmana Kausar ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Binding Mode ◽  
Docking Studies ◽  
Inhibitor Binding ◽  
In Vitro Investigation ◽  
Urease Enzyme ◽  
Inhibitory Activities ◽  
Urease Inhibitory ◽  
High Yields

Synthesis of some 1,1'-diaryl-3,3'-(p-phenylenedicarbonyl)dithioureas was accomplished in two steps. Dithioureas were prepared under inert conditions with significantly high yields. Inhibitory activity of dithiourea compounds was investigated against urease enzyme. All the synthesized compounds were evaluated for their urease inhibitory activities, and molecular docking studies were carried out to ascertain the inhibitor binding mode with the enzyme. All the compounds displayed moderate to significant urease inhibitory activities.

In vitro investigation of Varizella zoster virus as an oncolytic virus in glioblastoma therapy

2008 ◽  
Vol 35 (S 01) ◽  
Author(s):  
H Leske ◽  
A Baiker ◽  
C Schichor ◽  
J.C Tonn ◽  
R Goldbrunner ◽  
...  
Keyword(s):  
Oncolytic Virus ◽  
In Vitro Investigation ◽  
Varizella Zoster Virus
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