Discovery of Aporphine Analogues as Potential Antiplatelet and Antioxidant Agents: Design, Synthesis, Structure-Activity Relationships, Biological Evaluations, and in silico Molecular Docking Studies

ChemMedChem ◽  
2018 ◽  
Vol 13 (17) ◽  
pp. 1817-1832 ◽  
Author(s):  
Vashundhra Sharma ◽  
Pradeep K. Jaiswal ◽  
Surendra Kumar ◽  
Manas Mathur ◽  
Ajit K. Swami ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Studies ◽  
Design Synthesis ◽  
Molecular Docking Studies ◽  
Structure Activity Relationships ◽  
Structure Activity ◽  
Antioxidant Agents ◽  
In Silico Molecular Docking

scholarly journals Synthesis and Human Carbonic Anhydrase I, II, IX, and XII Inhibition Studies of Sulphonamides Incorporating Mono-, Bi- and Tricyclic Imide Moieties

2021 ◽  
Vol 14 (7) ◽  
pp. 693
Author(s):  
Kalyan K. Sethi ◽  
KM Abha Mishra ◽  
Saurabh M. Verma ◽  
Daniela Vullo ◽  
Fabrizio Carta ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Carbonic Anhydrase ◽  
Docking Studies ◽  
Carbonic Anhydrases ◽  
Molecular Docking Studies ◽  
Structure Activity Relationships ◽  
Structure Activity ◽  
Carbonic Anhydrase I ◽  
Human Carbonic Anhydrase ◽  
Inhibition Studies

New derivatives were synthesised by reaction of amino-containing aromatic sulphonamides with mono-, bi-, and tricyclic anhydrides. These sulphonamides were investigated as human carbonic anhydrases (hCAs, EC 4.2.1.1) I, II, IX, and XII inhibitors. hCA I was inhibited with inhibition constants (Kis) ranging from 49 to >10,000 nM. The physiologically dominant hCA II was significantly inhibited by most of the sulphonamide with the Kis ranging between 2.4 and 4515 nM. hCA IX and hCA XII were inhibited by these sulphonamides in the range of 9.7 to 7766 nM and 14 to 316 nM, respectively. The structure–activity relationships (SAR) are rationalised with the help of molecular docking studies.

scholarly journals Novel Quinazolin-2,4-Dione Hybrid Molecules as Possible Inhibitors Against Malaria: Synthesis and in silico Molecular Docking Studies

2020 ◽  
Vol 7 ◽  
Author(s):  
Aboubakr Haredi Abdelmonsef ◽  
Mahmoud Eldeeb Mohamed ◽  
Mohamed El-Naggar ◽  
Hussain Temairk ◽  
Ahmed Mohamed Mosallam
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Hybrid Molecules ◽  
In Silico Molecular Docking
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