Spectral, electrochemical, and molecular docking evaluation of the interaction of the anti-hyperthyroid drug methimazole with DNA

2015 ◽  
Vol 93 (10) ◽  
pp. 1132-1139 ◽  
Author(s):  
Parisa S. Dorraji ◽  
Fahimeh Jalali
Keyword(s):  
Molecular Docking ◽  
Theoretical Calculations ◽  
Binding Mode ◽  
Experimental Methods ◽  
Hoechst 33258 ◽  
Groove Binding ◽  
Docking Method ◽  
Calf Thymus ◽  
Docking Calculations ◽  
Molecular Docking Method

The interaction of native calf thymus DNA with the anti-hyperthyroid drug methimazole was investigated by different spectroscopic (UV-Vis spectrophotometry, spectroflourimetry, and circular dichroism), electrochemical (cyclic voltammetry and chronoamperometry) methods, and molecular docking calculations. The binding constant (Kb) obtained from the spectrophotometric method was 9.67 × 103 L mol−1, comparable with that of groove binding molecules. The binding mode was further investigated by following the competition between Hoechst 33258 and methimazole for DNA grooves by spectrofluorimetry. Consistent results were obtained from all experimental methods used in this study. Finally, theoretical calculations using the molecular docking method confirmed the experimental results.

scholarly journals Bhringraj Derived Phytochemicals against Pneumonia

2020 ◽  
pp. 93-96
Author(s):  
Debajani Tripathy ◽  
Chandana Adhikari ◽  
Mukundjee Pandey ◽  
Dipankar Bhattacharayay
Keyword(s):  
Molecular Docking ◽  
Life Cycle ◽  
Glutamic Acid ◽  
Interaction Energy ◽  
Plant Extract ◽  
Klebsiella Pneumonia ◽  
Discovery Studio ◽  
Docking Method ◽  
Dehydrogenase Enzyme ◽  
Molecular Docking Method

Phytochemicals from Bhringaraj plant extract are traditionally used to cure Pneumonia. It is caused by Klebsiella pneumonia. Molecular docking method applied using “Biovia Discovery Studio”. “High positive values of -CDOCKER energy and -CDOCKER interaction energy” suggested that glutamic acid can effectively deactivate the dehydrogenase enzyme, thereby interrupting the life cycle of the organism.

scholarly journals Trigonella foenum-graecum Derived Phytochemicals against Tuberculosis

2020 ◽  
pp. 121-124
Author(s):  
Bidyashree Tripathy ◽  
Elina Sahoo ◽  
Sidhartha Ray ◽  
Soumya Jal ◽  
Dipankar Bhattacharyay
Keyword(s):  
Molecular Docking ◽  
Life Cycle ◽  
Interaction Energy ◽  
Dihydrofolate Reductase ◽  
Plant Extract ◽  
Discovery Studio ◽  
Trigonella Foenum Graecum ◽  
Docking Method ◽  
Molecular Docking Method

Phytochemicals from Trigonella foenum-graecum plant extract are traditionally used to cure Tuberculosis. Molecular docking method applied using “Biovia Discovery Studio”. “High positive values of -CDOCKER energy and -CDOCKER interaction energy” suggested that this plant extract can effectively deactivate the dihydrofolate reductase enzyme thereby interrupting the life cycle of the organism.

scholarly journals Michelia champaca L. Derived Phytochemicals against Peptidase Do of Bordetella pertussis Causing Cough

2020 ◽  
pp. 133-135
Author(s):  
Sanjeeb Kumar Dash ◽  
Sidhartha Ray ◽  
Smruti Ranjan Behera ◽  
Soumya Jal ◽  
Dipankar Bhattacharyay
Keyword(s):  
Molecular Docking ◽  
Life Cycle ◽  
Interaction Energy ◽  
Plant Extract ◽  
Bordetella Pertussis ◽  
Discovery Studio ◽  
Docking Method ◽  
Michelia Champaca ◽  
Molecular Docking Method

Phytochemicals from Michelia champaca L. plant extract are traditionally used to cure cough.  Cough can be caused by many reasons. Caugh can be caused by the infection of Bordetella pertussis. The objective of the study is to identify the phytochemical of Michelia champaca capable of curing cough. Molecular docking method applied using “Biovia Discovery Studio”. “High positive values of -CDOCKER energy and -CDOCKER interaction energy” suggested that magnoflorine can effectively deactivate the peptidase Do enzyme which will interrupt the life cycle of the microorganism and inhibit the multiplication.

scholarly journals Capsicum anum L. Derived Phytochemicals against Haemophilus influenzae Causing Bronchitis

2020 ◽  
pp. 100-103
Author(s):  
Debadatta Nayak ◽  
Debesh Kumar Hota ◽  
Tophani Sahu ◽  
Soumya Jal ◽  
Dipankar Bhattacharyay
Keyword(s):  
Molecular Docking ◽  
Life Cycle ◽  
Haemophilus Influenzae ◽  
Interaction Energy ◽  
Plant Extract ◽  
Haemophilus Influenza ◽  
Discovery Studio ◽  
Docking Method ◽  
Coa Hydrolase ◽  
Molecular Docking Method

Phytochemicals from Capsicum anum L. plant extract are traditionally used to cure bronchitis. Bronchitis is caused by Haemophilus influenzae. Molecular docking method applied using “Biovia Discovery Studio”. “High positive values of -CDOCKER energy and -CDOCKER interaction energy” suggested that myrcetin and quercetin can effectively deactivate the Palmitoyl-CoA hydrolase enzyme thereby interrupting the life cycle of Haemophilus influenza.

Binding of an anionic fluorescent probe with calf thymus DNA and effect of salt on the probe–DNA binding: a spectroscopic and molecular docking investigation

RSC Advances ◽  
2014 ◽  
Vol 4 (108) ◽  
pp. 63549-63558 ◽  
Author(s):  
Saptarshi Ghosh ◽  
Pronab Kundu ◽  
Bijan Kumar Paul ◽  
Nitin Chattopadhyay
Keyword(s):  
Molecular Docking ◽  
Dna Binding ◽  
Fluorescent Probe ◽  
Binding Mode ◽  
Docking Studies ◽  
Calf Thymus Dna ◽  
Molecular Docking Studies ◽  
Biologically Relevant ◽  
Calf Thymus

Binding mode of biologically relevant anionic probe, ANS, with ctDNA is divulged from spectroscopic and molecular docking studies.

scholarly journals 2D-QSAR and docking study of a series of coumarin derivatives as inhibitors of CDK (anticancer activity) with an application of the molecular docking method

Heliyon ◽  
2020 ◽  
Vol 6 (8) ◽  
pp. e04514
Author(s):  
Rania Kasmi ◽  
Elghalia Hadaji ◽  
Oussama Chedadi ◽  
Abdellah El Aissouq ◽  
Mohammed Bouachrine ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Docking Study ◽  
Coumarin Derivatives ◽  
2D Qsar ◽  
Docking Method ◽  
Molecular Docking Method
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