Molecular docking study of the binding interaction between Cc-Lec and coagulation factors IXa and Xa: Elucidation of anti-coagulant mechanism

2017 ◽  
Vol 280 ◽  
pp. S199-S200 ◽  
Author(s):  
Samah Saoud ◽  
Fatah Cherifi ◽  
Safia Kellou-Taîri ◽  
Fatima Laraba-Djebari
Keyword(s):  
Molecular Docking ◽  
Coagulation Factors ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Binding Interaction

Exploring the thermodynamics and conformational aspects of nicotinic acid binding with bovine serum albumin: a detailed calorimetric, spectroscopic and molecular docking study

RSC Advances ◽  
2016 ◽  
Vol 6 (41) ◽  
pp. 34754-34769 ◽  
Author(s):  
Tarlok Singh Banipal ◽  
Amandeep Kaur ◽  
Imran Ahmd Khan ◽  
Parampaul Kaur Banipal
Keyword(s):  
Molecular Docking ◽  
Light Scattering ◽  
Bovine Serum Albumin ◽  
Serum Albumin ◽  
Bovine Serum ◽  
Docking Study ◽  
Vitamin B ◽  
Spectroscopic Techniques ◽  
Molecular Docking Study ◽  
Binding Interaction

An attempt to obtain a physicochemical and conformational outlook on the binding interaction of vitamin B3 (NA) with a model transport protein BSA using calorimetry, light scattering, molecular docking, and spectroscopic techniques.

Probing the binding interaction of zinc (II) Schiff bases with bovine serum albumin: A spectroscopic and molecular docking study

2021 ◽  
Author(s):  
Megha Sen Chowdhury ◽  
Anwita Sarkar ◽  
Sristi Raj Rai ◽  
Sanchari Dasgupta ◽  
Ishani Majumder ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Bovine Serum Albumin ◽  
Serum Albumin ◽  
Schiff Bases ◽  
Bovine Serum ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Binding Interaction

scholarly journals Synthesis, Molecular Docking and Pharmacological Investigation of Some 4-Methylphenylsulphamoyl Carboxylic Acid Analogs

2020 ◽  
Vol 11 (4) ◽  
pp. 5357-5366
Author(s):  
Melford C Egbujor ◽  
Uchechukwu C Okoro ◽  
Sunday N Okafor ◽  
Ifeanyi S Amasiatu ◽  
Ugochukwu B Amadi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Amino Acid ◽  
Analytical Data ◽  
Methyl Chloride ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Binding Interaction ◽  
Sulfa Drug ◽  
Lipinski’S Rule ◽  
Anti Oxidant

Compounds bearing and amino acid moieties are considered the basis for sulfa drug development. The synthesis of 4-methylphenylsulphamoyl acids and the evaluation of their pharmacological activities are reported. The synthesis of these compounds was accomplished by the reaction of various acids and 4-methyl chloride in basic aqueous solution. Structures were confirmed by FTIR, 1HNMR, 13CNMR spectra and elemental analytical data. Molecular docking interactions of the analogues were determined using PyRx. In the in antimicrobial activity analysis, compounds 1, 3, 5and 7 had antimicrobial inhibitory concentration range of 0.5-1.0mg/ml comparable with 0.1-2.0mg/ml of and . In the in anti-oxidant activity study compounds 1, 2and 6displayed half-maximal inhibitory concentrations (IC50) of 1.104±0.001 /ml, 1.159±0.002µg/ml and1.240±0.001µg/ml respectively comparable with 0.999±0.002µg/ml of acid. In the molecular docking study, compound 4 had a strong 2D binding interaction with II amino acid residue and compounds 1, 3, 4, 5, 6 and 7 had in antimicrobial, anti-oxidant, and antimalarial properties similar to their standard drugs. Considering the outstanding pharmacological properties and their strict compliance with Lipinski’s rule, the synthesized 4-methylphenylsulphamoyl analogues could be considered as antimicrobial, antimalarial, and anti-oxidant drug candidates.

scholarly journals Thiazole Based Carbohydrazide Derivatives as α-Amylase Inhibitor and Their Molecular Docking Study

2019 ◽  
Vol 2019 ◽  
pp. 1-8 ◽  
Author(s):  
Muhammad Taha ◽  
Maryam Irshad ◽  
Syahrul Imran ◽  
Fazal Rahim ◽  
Manikandan Selvaraj ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Docking Study ◽  
Docking Studies ◽  
Antidiabetic Agent ◽  
Molecular Docking Study ◽  
Binding Interaction ◽  
Structure Activity ◽  
Inhibitory Potential ◽  
Amylase Inhibitors

In this study we are going to present thiazole based carbohydrazide in search of potent antidiabetic agent as α-amylase inhibitors. Thiazole based carbohydrazide derivatives 1-25 have been synthesized, characterized by 1HNMR, 13CNMR, and EI-MS, and evaluated for α-amylase inhibition. Except compound 11 all analogs showed α-amylase inhibitory activity with IC50 values from 1.709 ± 0.12 to 3.049 ± 0.25 μM against the standard acarbose (IC50 = 1.637 ± 0.153 μM). Compounds 1, 10, 14, and 20 exhibited outstanding inhibitory potential with IC50 value 1.763 ± 0.03, 1.747 ± 0.20, 1.709 ± 0.12, and 1.948 ± 0.23 μM, respectively, compared with the standard acarbose. Structure activity relationships have been established for the active compounds. To get an idea about the binding interaction of the compounds, molecular docking studies were done.

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