scholarly journals Molecular Docking and QSAR Study of Chalcone and Pyrimidine Derivatives as Potent Anti-Malarial Agents against Plasmodium falciparum

2020 ◽  
Vol 85 ◽  
pp. 23-34
Author(s):  
Dayena J. Christian ◽  
Rajesh H. Vekariya ◽  
Kinjal D. Patel ◽  
Dhanji P. Rajani ◽  
Smita D. Rajani ◽  
...  
Keyword(s):  
Plasmodium Falciparum ◽  
Molecular Docking ◽  
Antimalarial Activity ◽  
Docking Study ◽  
Quantitative Structure Activity Relationship ◽  
Negative Influence ◽  
Pyrimidine Derivatives ◽  
Molecular Docking Study ◽  
Qsar Study ◽  
Data Set

A data set of chalcone and pyrimidine derivatives with anti-malarial activity against Plasmodium falciparum was employed in investigating the quantitative structure-activity relationship (QSAR). Molecular docking study was performed for plasmodium falciparum dihydrofolate reductase (PfDHFR-TS). Genetic function approximation (GFA) technique was used to identify the descriptors that have influence on anti-malarial activity. The most influencing molecular descriptors identified include thermodynamics, structural and physical descriptors. Generated model was found to be good based on correlation coefficient, LOF, rm2 and rcv2 values. Nrotb, solubility, polarizibility may have negative influence on antimalarial activity or play an important role in growth inhibition of Plasmodium falciparum. The QSAR models so constructed provide fruitful insights for the future development of anti-malarial agents.

scholarly journals Synthesis, Molecular Docking, and Evaluation of Some New Curcumin Analogs as Antimalarial Agents

2021 ◽  
Vol 21 (2) ◽  
pp. 452
Author(s):  
Endang Astuti ◽  
Tri Joko Raharjo ◽  
Putra Boang Manalu ◽  
Ilham Satria Putra ◽  
Stephanus Satria Waskitha ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Aldol Condensation ◽  
Antimalarial Activity ◽  
Docking Study ◽  
Docking Studies ◽  
Curcumin Analog ◽  
Molecular Docking Study ◽  
Antimalarial Agents ◽  
Curcumin Analogs ◽  
Ic50 Value

This research involves the synthesis, antimalarial evaluation, and molecular docking of several curcumin analogs. A total of six curcumin analog compounds were synthesized using aldol condensation using hydrochloric acid and sodium hydroxide catalysts. The synthesized compounds were elucidated using FTIR, 1H-NMR, 13C-NMR, and LC-MS/MS. Subsequently, all curcumin analogs were tested as an antimalarial agent against Plasmodium falciparum 3D7 strain, and their mechanism of action was evaluated through a molecular docking study. Six curcumin analogs, i.e. 2,6-bis(2-hydroxybenzylidene)cyclohexanone; 2,6-bis(2-hydroxybenzylidene)cyclopentanone; 1.5-bis(2-hydroxyphenyl)penta-1,4-diene-3-one; 2,6-bis(3-hydroxybenzylidene)cyclo-hexanone; 2,6-bis(3-hydroxybenzylidene)cyclopentanone; and 1,5-bis(3-hydroxy-phenyl)penta-1,4-diene-3-one have been successfully synthesized. In addition, 2,6-bis(2-hydroxybenzylidene) cyclopentanone demonstrated the lowest IC50 value and binding affinity of 0.04 µM and -7.6 kcal/mol, respectively. Based on molecular docking studies, this compound also showed the most potent antimalarial activity targeted at PfATP6.

Synthesis and molecular docking study of some 3,4-dihydrothieno[2,3-d]pyrimidine derivatives as potential antimicrobial agents

2019 ◽  
Vol 88 ◽  
pp. 102934 ◽  
Author(s):  
Omaima G. Shaaban ◽  
Doaa A.E. Issa ◽  
Alaa A. El-Tombary ◽  
Shrouk M. Abd El Wahab ◽  
Abeer E. Abdel Wahab ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Antimicrobial Agents ◽  
Docking Study ◽  
Pyrimidine Derivatives ◽  
Molecular Docking Study

MOLECULAR MODELING OF 5‐[(AMIDOBENZYL)OXY]‐ NICOTINAMIDES AS SIRTUIN 2 INHIBITORS USING ALIGNMENT- (IN)DEPENDENT 3D-QSAR ANALYSIS AND MOLECULAR DOCKING

2021 ◽  
Author(s):  
Nemanja Djokovic ◽  
◽  
Ana Postolovic ◽  
Katarina Nikolic
Keyword(s):  
Molecular Docking ◽  
Structural Similarity ◽  
3D Qsar ◽  
Quantitative Structure Activity Relationship ◽  
Study Data ◽  
Rational Drug Design ◽  
Qsar Study ◽  
Data Set ◽  
Qsar Analysis ◽  
Ligand Interactions

The group of 5‐[(amidobenzyl)oxy]‐nicotinamides represents promising group of sirtuin 2 (SIRT2) inhibitors. Despite structural similarity, representatives of this group of inhibitors displayed versatile mechanisms of inhibition which hamper rational drug design. The aim of this research was to form a 3D-QSAR (3D-Quantitative Structure-Activity Relationship) model, define the pharmacophore of this subgroup of SIRT2 inhibitors, define the mode of protein-ligand interactions and design new compounds with improved predicted activity and pharmacokinetics. For the 3D-QSAR study, data set was generated using structures and activities of 166 5‐[(amidobenzyl)oxy]‐nicotinamides. 3D-conformations of compounds were optimized, alignment-independent GRIND2 descriptors were calculated and 3D-QSAR PLS models were generated using 70% of data set. To investigate bioactive conformations of inhibitors, molecular docking was used. Molecular docking analysis identified two clusters of predicted bioactive conformations which is in alignment with experimental observations. The defined pharmacophoric features were used to design novel inhibitors with improved predicted potency and ADMET profiles.

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