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.

scholarly journals QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE

2019 ◽  
Vol 5 (5) ◽  
pp. 0482-0493
Author(s):  
Ibrahim Tijjani Ibrahim ◽  
Adamu Uzairu ◽  
Balarabe Sagagi
Keyword(s):  
Molecular Docking ◽  
Hydroxamic Acid ◽  
Molecular Descriptors ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Antiulcer Activity ◽  
Quantitative Structure ◽  
Determination Coefficient ◽  
Structure Activity

In order to develop quantitative structure-activity relationship (QSAR), for predicting antiulcer activity of hydroxamic acid analogues use as dataset and their antiulcer activity were obtained from the literature. Density Functional Theory (DFT) using B3LYP/6-31G* quantum chemical calculation method was used to find the optimized geometry of the studied compounds. Eight types of molecular descriptors were used to find out the relation between antipeptic ulcer (APU) activity and structural properties. Relevant molecular descriptors were selected by Genetic Function Algorithms (GFA). The best model obtained was given a distinct validated, good and robust statistical parameters which include; square correlation coefficient R2 value of (0.9989), adjusted determination coefficient, R2adj value of (0.9984), Leave one out cross validation determination coefficient Q2 value of (0.9948) and external validation as predicted determination coefficient R2 value of(0.8409). Molecular docking analysis find out that, the best lead-compound with the higher negative value score of (-8.5 kcal/mol) were formed hydrophobic interaction and H-bonding with amino acid residue between the inhibitors compounds with their respective receptor.

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