A Combined Molecular Docking and 3D‐QSAR Studies on Tetrahydropteridin Derivatives as PLK2 Antagonists

2019 ◽  
Vol 40 (8) ◽  
pp. 796-802
Author(s):  
Swapnil Pandurang Bhujbal ◽  
Seketoulie Keretsu ◽  
Seung Joo Cho
Keyword(s):  
Molecular Docking ◽  
3D Qsar ◽  
Qsar Studies

In silico drug design: development of new pyrimidine-based benzo-thiazole derivatives, selective for CDK2

2021 ◽  
Vol 18 ◽  
Author(s):  
Rania Kasmi ◽  
Larbi Elmchichi ◽  
Abdellah El Aissouq ◽  
Mohammed Bouachrine ◽  
Abdelkrim Ouammou
Keyword(s):  
Colon Cancer ◽  
Molecular Docking ◽  
In Silico ◽  
3D Qsar ◽  
Bioactive Molecules ◽  
Cancer Drugs ◽  
Qsar Studies ◽  
Benzothiazole Derivatives ◽  
Docking Approach ◽  
Potential Inhibitors

Backgroud: Kinases are proteins that control many biological functions. They are involved in cellular regulation, and many of them are deregulated in cancer proliferation. The evidence of this deregulation in many pathologies served as the origin of kinases as a therapeutic class and constitutes the motive that leads numerous teams to search for inhibitors of these targets. Objective: Based on 3D-QSAR studies and the molecular docking approach, we have developed new potential inhibitors that could be optimized and transformed into colon cancer drugs. Objective: Based on 3D-QSAR studies and the molecular docking approach, we have developed new potential inhibitors that could be optimized and transformed into colon cancer drugs. Method: To design new bioactive molecules and study their interactions with the cyclin-depend kinase type 2 (CDK2) enzyme, we used two virtual screening methods: 3D-QSAR modeling and molecular docking on a series of 28 pyrimidine-based benzothiazole derivatives. Results: To develop models (3D QSAR) we used CoMFA and CoMSIA techniques using SYBYL-X2.0 molecular modeling software. The statistical parameters reveal that the good CoMFA model displays (Q²= 0.587; R²= 0.895) and that of CoMSIA displays (Q²= 0.552; R²= 0.768) which are considered to be very good internal prediction values, while an external validation of a test series of 5 compounds not included in the model development series gives R²test values of 0.56 for CoMFA and R²test values of 0.51 for CoMSIA. The molecular docking approach with AutoDockTools-1.5.6 is introduced in this work to enrich the interpretations extracted from the CoMFA and CoMSIA contour maps, and to provide an in silico research method for the most favorable mode of interaction of an inhibitor within its receptor (CDK2). Conclusion: We have constructed and validated a quantitative 3D model of structure-activity relation-ships of pyrimidine-based benzothiazole derivatives as CDK2 inhibitors. This model allows us to identify the nature and position of the groups that enhance the activity, giving us directions to discover new, more powerful molecules in a limited time.

Molecular Docking and 3D Qsar Studies of C000000956 as a Potent Inhibitor of Bace-1

Drug Research ◽  
2019 ◽  
Vol 69 (08) ◽  
pp. 451-457 ◽  
Author(s):  
Ogunleye Adewale Joseph ◽  
Kikiowo Babatomiwa ◽  
Adelakun Niyi ◽  
Omotuyi Olaposi ◽  
Inyang Olumide
Keyword(s):  
Molecular Docking ◽  
Small Molecule ◽  
3D Qsar ◽  
Small Molecule Inhibitor ◽  
Computational Pipeline ◽  
Qsar Studies ◽  
Neurotoxic Peptide ◽  
Molecule Inhibitor ◽  
Ad Therapy ◽  
Bace 1

Abstract Background BACE-1 is an aspartate protease that is responsible for the proteolysis of amyloid precursor proteins (APP) into beta-amyloid (Aβ), a neurotoxic peptide in patients with Alzheimer’s disease (AD). As such, BACE-1 is a prime pharmacological target in the control of Aβ in the brain and its inhibition will be a sound approach in AD therapy. Methods The computational pipeline which comprised molecular docking (MD), Quantitative Structure Activity Relationship (QSAR) modelling and Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) studies enabled the prediction of molecular interaction and relative inhibitory potentials of the hit compound. Results and Discussion The current study reports a naturally sourced small molecule inhibitor of BACE1 (C000000956) which was obtained through a computational pipeline. Also, pharmacological constraints such as pH dependent activity of the enzyme and blood brain barrier permeation which have been associated with the efficacy of previous BACE-1 inhibitors were well catered for. Our results suggest that orally delivered C000000956 is a potential small molecule inhibitor of BACE-1 which may find usefulness in AD-therapy.

3D-QSAR studies with the aid of molecular docking for a series of non-steroidal FXR agonists

2007 ◽  
Vol 17 (8) ◽  
pp. 2156-2160 ◽  
Author(s):  
Tao Zhang ◽  
Jun-Hong Zhou ◽  
Liang-Wei Shi ◽  
Rui-Xin Zhu ◽  
Min-Bo Chen
Keyword(s):  
Molecular Docking ◽  
3D Qsar ◽  
Qsar Studies

Molecular docking and receptor-specific 3D-QSAR studies of acetylcholinesterase inhibitors

2012 ◽  
Vol 16 (4) ◽  
pp. 803-823 ◽  
Author(s):  
Pran Kishore Deb ◽  
Anuradha Sharma ◽  
Poonam Piplani ◽  
Raghuram Rao Akkinepally
Keyword(s):  
Molecular Docking ◽  
Acetylcholinesterase Inhibitors ◽  
3D Qsar ◽  
Qsar Studies

Molecular docking and 3D QSAR studies on 1-amino-2-phenyl-4-(piperidin-1-yl)-butanes based on the structural modeling of human CCR5 receptor

2004 ◽  
Vol 12 (23) ◽  
pp. 6193-6208 ◽  
Author(s):  
Yong Xu ◽  
Hong Liu ◽  
Chunying Niu ◽  
Cheng Luo ◽  
Xiaomin Luo ◽  
...  
Keyword(s):  
Molecular Docking ◽  
3D Qsar ◽  
Structural Modeling ◽  
Qsar Studies ◽  
Ccr5 Receptor ◽  
Human Ccr5
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