Novel Metformin complexes: Geometry Optimization, Non‐isothermal Kinetic Parameters, DNA binding, on‐off light switching and Docking studies.

2022 ◽  
Author(s):  
B. Shekhar ◽  
K. Rajeshwari ◽  
B. Jayasree ◽  
P. V. Anantha Lakshmi
Keyword(s):  
Dna Binding ◽  
Kinetic Parameters ◽  
Geometry Optimization ◽  
Docking Studies ◽  
Isothermal Kinetic

scholarly journals Microwave versus conventional synthesis, anticancer, DNA binding and docking studies of some 1,2,3-triazoles carrying benzothiazole

2021 ◽  
Vol 14 (3) ◽  
pp. 102997
Author(s):  
Ateyatallah Aljuhani ◽  
Meshal A. Almehmadi ◽  
Ibrahim O. Barnawi ◽  
Nadjet Rezki ◽  
Imran Ali ◽  
...  
Keyword(s):  
Dna Binding ◽  
Docking Studies

Synthesis, DNA-binding, Cytotoxicity, Photo Cleavage, Antimicrobial and Docking Studies of Ru(II) Polypyridyl Complexes

2013 ◽  
Vol 23 (5) ◽  
pp. 897-908 ◽  
Author(s):  
A. Srishailam ◽  
Yata Praveen Kumar ◽  
Nazar M. D. Gabra ◽  
P. Venkat Reddy ◽  
N. Deepika ◽  
...  
Keyword(s):  
Dna Binding ◽  
Docking Studies ◽  
Polypyridyl Complexes ◽  
Photo Cleavage

Structure elucidation, DNA binding and molecular docking studies of natural compounds isolated from Crateva religiosa leaves

2021 ◽  
pp. 131976
Author(s):  
Mehtab Parveen ◽  
Afroz Aslam ◽  
Sharmin Siddiqui ◽  
Mohammad Tabish ◽  
Chullikkattil P. Pradeep ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Dna Binding ◽  
Structure Elucidation ◽  
Natural Compounds ◽  
Docking Studies ◽  
Molecular Docking Studies

scholarly journals Real-time kinetic studies of Mycobacterium tuberculosis LexA-DNA interaction

2021 ◽  
Author(s):  
Chitral Chatterjee ◽  
Soneya Majumdar ◽  
Sachin Deshpande ◽  
Deepak Pant ◽  
Saravanan Matheshwaran
Keyword(s):  
Amino Acids ◽  
Mycobacterium Tuberculosis ◽  
Dna Binding ◽  
Kinetic Parameters ◽  
Dna Sequences ◽  
Kinetic Studies ◽  
Dna Interaction ◽  
Damage Repair ◽  
Inducible Genes ◽  
Kinetics Of

Transcriptional repressor, LexA, regulates the “SOS” response, an indispensable bacterial DNA damage repair machinery.  Compared to its E.coli ortholog, LexA from Mycobacterium tuberculosis (Mtb) possesses a unique N-terminal extension of additional 24 amino acids in its DNA binding domain (DBD) and 18 amino acids insertion at its hinge region that connects the DBD to the C-terminal dimerization/autoproteolysis domain. Despite the importance of LexA in “SOS” regulation, Mtb LexA remains poorly characterized and the functional importance of its additional amino acids remained elusive. In addition, the lack of data on kinetic parameters of Mtb LexA-DNA interaction prompted us to perform kinetic analyses of Mtb LexA and its deletion variants using Bio-layer Interferometry (BLI). Mtb LexA is seen to bind to different “SOS” boxes, DNA sequences present in the operator regions of damage-inducible genes, with comparable nanomolar affinity. Deletion of 18 amino acids from the linker region is found to affect DNA binding unlike the deletion of the N-terminal stretch of extra 24 amino acids. The conserved RKG motif has been found to be critical for DNA binding. Overall, this study provides insights into the kinetics of the interaction between Mtb LexA and its target “SOS” boxes. The kinetic parameters obtained for DNA binding of Mtb LexA would be instrumental to clearly understand the mechanism of “SOS” regulation and activation in Mtb.

scholarly journals Quantum Chemical Studies and Pharmacophore Modeling for Designing Novel Keap1 Antagonists that Enhance Nrf2 Mediated Neuroprotection

2020 ◽  
Author(s):  
. Srinidhi
Keyword(s):  
Quantum Chemical ◽  
Density Functional ◽  
Developmental Disorders ◽  
Interaction Analysis ◽  
Geometry Optimization ◽  
Pharmacophore Modeling ◽  
Docking Studies ◽  
Structural Modifications ◽  
Antioxidant Mechanism ◽  
Chemical Studies

In recent years, the significance of oxidative stress in the pathophysiology of Neurodegenerative/developmental disorders like Attention Deficit Hyperactivity Disorder, Parkinson's and Alzheimer's is being studied at an accelerating pace. Nrf2 activation via Keap1 inhibition is an established strategy for improving the activity of the cellular antioxidant mechanism. In this study, pharmacophore modeling was employed to design efficient Keap1 inhibitors from well-known polypharmacological phytochemicals after extensive structural modifications to improve their pharmacodynamic, pharmacokinetic and drug-likeness qualities (BBB > 0.9, HIA > 0.85). Density functional theory-based quantum chemical calculations at the B3LYP/6-31G (d, p) level of theory were performed for the geometry optimization of the novel ligands and for computing their electronic properties. Resveratrol-4 was found to be the most desirable candidate with an ΔE = 4.24497 eV. HOMO and LUMO distribution of the Resveratrol-4 was found to be very favourable for keap1 binding. Molecular docking studies and comparative interaction analysis also ranked the Resveratrol-4 derivative as the best multi-domain antagonist of the Keap1 protein with a binding affinity of -8 kcal/mole. The following study presents the application of Resveratrol-4 a novel, modified, phytochemical derivative, as an efficient antagonist of the Keap1 protein for enhancing nrf2 mediated neuroprotection from redox insults.

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.

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