scholarly journals Molecular Docking Study of Conformational Polymorph: Building Block of Crystal Chemistry

2013 ◽  
Vol 2013 ◽  
pp. 1-6
Author(s):  
Rashmi Dubey ◽  
Ashish Kumar Tewari ◽  
Ved Prakash Singh ◽  
Praveen Singh ◽  
Jawahar Singh Dangi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Binding Affinity ◽  
Crystal Chemistry ◽  
Building Block ◽  
Weak Interactions ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Cox 2

Two conformational polymorphs of novel 2-[2-(3-cyano-4,6-dimethyl-2-oxo-2H-pyridin-1-yl)-ethoxy]-4,6-dimethyl nicotinonitrile have been developed. The crystal structure of both polymorphs (1aand1b) seems to be stabilized by weak interactions. A difference was observed in the packing of both polymorphs. Polymorph1bhas a better binding affinity with the cyclooxygenase (COX-2) receptor than the standard (Nimesulide).

COX-1/COX-2 inhibition activities and molecular docking study of newly designed and synthesized pyrrolo[3,4-c]pyrrole Mannich bases

2019 ◽  
Vol 27 (17) ◽  
pp. 3918-3928 ◽  
Author(s):  
Aleksandra Redzicka ◽  
Łukasz Szczukowski ◽  
Andrzej Kochel ◽  
Benita Wiatrak ◽  
Katarzyna Gębczak ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Mannich Bases ◽  
Molecular Docking Study ◽  
Cox 2 ◽  
Cox 1

scholarly journals Molecular docking study of the phytol and its derivatives against COX-2 induced inflammation: A combined density functional study

2020 ◽  
pp. 1-5
Author(s):  
Muhammad Torequl Islam ◽  
Pranta Ray ◽  
Abul Bashar Ripon Khalipha ◽  
SM Hafiz Hassan ◽  
Md. Roich Khan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Binding Energy ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Docking Study ◽  
Functional Study ◽  
Molecular Docking Study ◽  
Study Results ◽  
Homo And Lumo ◽  
Cox 2

This study aimed to determine the activity of PYT and its derivatives against COX-2, including 5IKR protein induced inflammation by using the computational tools. PYT and its derivatives have been designed by utilizing density functional theory (DFT) and the performance of the drugs was also evaluated by molecular docking study. Results suggest that the NH2 derivative of PYT (D-NH2) showed binding energy -6.4 (Kcal/mol) with protein 5IKR of COX-2 compared to the main drug (D) that showed binding energy -5.1 (Kcal/mol) with the same protein. HOMO and LUMO energy values were also calculated to determine the chemical reactivity of all the modified drugs. Non-covalent interactions of PYT and its derivatives were essential in improving the performance. In conclusion, D-NH2 showed better preference in inhibiting to the protein 5IKR of COX-2 compared to other modified drugs and it can be claimed that D-NH2 will be the best conformer for COX-2 induced inflammation.

New phosphate derivatives of betulin as anticancer agents: Synthesis, crystal structure, and molecular docking study

2019 ◽  
Vol 87 ◽  
pp. 613-628 ◽  
Author(s):  
Elwira Chrobak ◽  
Monika Kadela-Tomanek ◽  
Ewa Bębenek ◽  
Krzysztof Marciniec ◽  
Joanna Wietrzyk ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Anticancer Agents ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Derivatives Of

In silico Molecular Docking Study to Search New SGLT2 Inhibitor based on Dioxabicyclo[3.2.1] Octane Scaffold

2020 ◽  
Vol 16 (2) ◽  
pp. 145-154 ◽  
Author(s):  
Shubham Kumar ◽  
Gopal L. Khatik ◽  
Amit Mittal
Keyword(s):  
Molecular Docking ◽  
Binding Affinity ◽  
In Silico ◽  
Promising Result ◽  
Sglt2 Inhibitor ◽  
Docking Study ◽  
Sglt2 Inhibitors ◽  
Molecular Structures ◽  
Molecular Docking Study ◽  
Us Fda

Background: Diabetes is a leading cause of high mortality rate in the world. Recently, SGLT2 inhibitors showed the promising result to treat diabetes and therefore several molecules are approved by the US FDA. Objective: SGLT2 inhibitors were designed based on dioxabicyclo[3.2.1] octane with the aim to search new lead molecule. Methods: The molecular structures were drawn in ChemBiodraw ultra and molecular docking study was performed by AutoDock Vina 1.5.6 software. The LogP and toxicity were predicted online using AlogP and Lazar in-silico respectively. Results: Among all the designed molecules, SK306 showed the maximum binding affinity against the 3dh4 SGLT2 protein of Vibrio parahaemolyticus. LogP values were also calculated in order to determine the lipophilic property of the best binding molecules which show LogP 2.82-3.79 in the range for good absorption and elimination, also predicted to be non-toxic. Conclusion: SGLT2 inhibitors were designed based on the dioxabicyclo [3.2.1] octane resulting in a new lead molecule with high binding affinity; also these molecules were predicted to be noncarcinogenic with low LogP.

Zn(II), Cd(II) and Hg(II) metal complexes of 2-aminonicotinaldehyde: Synthesis, crystal structure, biological evaluation and molecular docking study

2018 ◽  
Vol 469 ◽  
pp. 66-75 ◽  
Author(s):  
Ramachary Mallela ◽  
Ramaiah Konakanchi ◽  
Ramu Guda ◽  
Nethaji Munirathinam ◽  
Durgaiah Gandamalla ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Metal Complexes ◽  
Docking Study ◽  
Biological Evaluation ◽  
Molecular Docking Study

scholarly journals IDENTIFICATION OF NOVEL 5-STYRYL-1,2,4-OXADIAZOLE/TRIAZOLE DERIVATIVES AS THE POTENTIAL ANTI-ANDROGENS THROUGH MOLECULAR DOCKING STUDY

2016 ◽  
Vol 8 (10) ◽  
pp. 72 ◽  
Author(s):  
Paranjeet Kaur ◽  
Gopal L. Khatik
Keyword(s):  
Molecular Docking ◽  
Androgen Receptor ◽  
Binding Affinity ◽  
Docking Study ◽  
Molecular Structures ◽  
The Novel ◽  
Autodock Vina ◽  
Molecular Docking Study ◽  
Triazole Derivatives ◽  
Better Than

<p class="Default"><strong>Objective: </strong>To identify the novel and simple bioactive antiandrogens, that can overcome to side effects as well as drug resistance.</p><p class="Default"><strong>Methods: </strong>The AutoDock Vina (ADT) 1.5.6 software is used for molecular docking purposes. The molecular structures were drawn in ChemBiodraw ultra and by the help of ChemBiodraw 3D, all structures were energy minimized by MM2 method and converted to pdb extension file which is readable at the ADT interface.</p><p class="Default"><strong>Results: </strong>Total ten compounds from both series were shown better binding affinity than <em>R</em>-bicalutamide including oxadiazole and triazole series. Among these pk42 and pk46 were studied in-depth which showed best binding affinity to the androgen receptor. The <em>cis</em>-isomers were found better than their <em>trans</em>-isomer.</p><p><strong>Conclusion: </strong>Novel 5-styryl-1,2,4-oxadiazole/triazole derivatives were studied through molecular modeling using Autodock Vina. The potent compounds which showed better binding affinity than <em>R</em>-bicalutamide like pk24 and 46 were further analyzed for their interactions. The conformational effect also found significant in binding to the androgen receptor.</p>

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