Molecular Docking and Three-Dimensional Quantitative Structure−Activity Relationship Studies on the Binding Modes of Herbicidal 1-(Substituted Phenoxyacetoxy)alkylphosphonates to the E1 Component of Pyruvate Dehydrogenase

2007 ◽  
Vol 55 (5) ◽  
pp. 1871-1880 ◽  
Author(s):  
Hao Peng ◽  
Tao Wang ◽  
Peng Xie ◽  
Ting Chen ◽  
Hong-Wu He ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Pyruvate Dehydrogenase ◽  
Three Dimensional ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Binding Modes ◽  
Quantitative Structure ◽  
Structure Activity

scholarly journals Molecular Docking and Quantitative Structure Activity Relationship (QSAR) Studies of Some Newly Synthesized Poly (Azomethine) Esters

2019 ◽  
Vol 2019 ◽  
pp. 1-10 ◽  
Author(s):  
Asghari Gul ◽  
Zareen Akhter ◽  
Fouzia Perveen ◽  
Saima Kalsoom ◽  
Farzana L. Ansari ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Spectroscopic Studies ◽  
Activity Relationship ◽  
Binding Modes ◽  
Quantitative Structure ◽  
Anticancer Activities ◽  
Binding Strength ◽  
Structure Activity

Molecular docking procedure is well known for the investigation of small molecules; however, for macromolecules, it has attained limited success so far. Thus, in an attempt, a series of poly (azomethine) esters was synthesized in a laboratory, and their model oligomer units were studied by computer-aided computational MOE software package to investigate, specifically, binding modes that could influence their anticancer activities. Poly (azomethine) ester (PAME) was prepared by solution phase polycondensation of a preformed Schiff base (SB) 4-((4-(4-(4-hydroxybenzylideneamino)phenoxy)phenylimino)methyl) phenol with terephthaloyl chloride (TC). Terpolymers (PAMEF, PAMEB, PAMESi, PAMEPr, and PAMEH) were synthesized by the incorporation of various moieties along with TC and SB in the main chain. Structural elucidation was carried out by spectroscopic studies and elemental analysis. Docking procedure, adopted to investigate anticancer activity, showed that material was docked in the same pocket of active site as by anticancer protein complex (PDB code: 1T69). Molecular docking along with the quantitative structure activity relationship (QSAR) investigations showed groove binding as a preferred mode between the material and double-stranded DNA (PDB ID-1BNA). Binding strength indicated worthy correlation with various physicochemical parameters of the material like hydrophobic surface area (Vsurf), EHOMO, ELUMO, log P, and molar refractivity (MR). Calculated values for the formation constant (Kf) showed good binding strength for polymer-DNA complex. Consequently, the synthesized material is expected to exhibit anticancer activities and could be studied further as anticancer drugs.

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