scholarly journals Theoretical Drug Design, Molecular Docking And ADME Study Of New 1,3,4-Oxadiazole Derivatives: Promising Anticancer Agents Against Both Breast And Lung Cancers

2021 ◽  
Vol 0 (0) ◽  
pp. 0-0
Author(s):  
Yaqeen Alhaqq F. Ghazi ◽  
Monther Mahdi ◽  
Ashour Dawood
Keyword(s):  
Molecular Docking ◽  
Drug Design ◽  
Anticancer Agents ◽  
Lung Cancers ◽  
Oxadiazole Derivatives ◽  
Adme Study

Discovery of Carbonic Anhydrase Inhibitors through Molecular Docking as Novel Anticancer Agents

2020 ◽  
pp. 84-91
Author(s):  
Ahmed Alharbi ◽  
Waleed Mansi Alshammari ◽  
Turki A. K. Alreshidi
Keyword(s):  
Molecular Docking ◽  
Drug Design ◽  
Carbonic Anhydrase ◽  
Anticancer Agents ◽  
Computational Techniques ◽  
Scoring Functions ◽  
Common People ◽  
Carbonic Anhydrase Inhibitors ◽  
Zinc Database ◽  
Life Threatening

The cancer is the world's most silent and life-threatening diseases, which may arise in most common people without any indication at any age and result in uncontrolled growth and metastasis. In the current manuscript, we targeted the discovery of novel carbonic anhydrase IX inhibitors. The discovery is based on computational techniques based on direct and indirect drug design. We screened nearly 500000 compounds from the zinc database to identify the top 1000 compounds with indirect drug design techniques while the top 200 were docked for the interactions and scoring functions. The top 12 out of these were reported in the manuscript, which showed higher binding scores than the standard compounds with selectivity based on interaction. These leads may be the future drugs for anticancer agents through carbonic anhydrase inhibitors.

Synthesis and Molecular Docking of Some Novel Thiazoles and Thiadiazoles Incorporating Pyranochromene Moiety as Potent Anticancer Agents

2018 ◽  
Vol 18 (19) ◽  
pp. 1670-1682 ◽  
Author(s):  
Sobhi M. Gomha ◽  
Abdou O. Abdelhamid ◽  
Omaima M. Kandil ◽  
Sahar M. Kandeel ◽  
Nadia A. Abdelrehem
Keyword(s):  
Molecular Docking ◽  
Anticancer Agents

Synthesis, In-vitro and Docking Analysis of C-3 substituted Coumarin Analogues as Anticancer Agents C-3 Substituted Coumarins as Anticancer Agents

2020 ◽  
Vol 16 ◽  
Author(s):  
Anuradha Thakur ◽  
Kamalpreet Kaur ◽  
Praveen Sharma ◽  
Ramit Singla ◽  
Sandeep Singh ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Cancer Cell ◽  
Breast Cancer Cell ◽  
Anticancer Agents ◽  
Proliferative Activity ◽  
Binding Interaction ◽  
Diverse Range ◽  
Mcf 7 ◽  
Substituted Coumarins

Background: Breast cancer (BC) is a leading cause of cancer-related deaths in women next to skin cancer. Estrogen receptors (ERs) play an important role in the progression of BC. Current anticancer agents have several drawbacks such as serious side effects and the emergence of resistance to chemotherapeutic drugs. As coumarins possess minimum side effect along with multi-drug reversal activity, it has a tremendous ability to regulate a diverse range of cellular pathways that can be explored for selective anticancer activity. Objectives: Synthesis and evaluation of new coumarin analogues for anti-proliferative activity on human breast cancer cell line MCF-7 along with exploration of binding interaction of the compounds for ER-α target protein by molecular docking. Method: In this study, the anti-proliferative activity of C-3 substituted coumarins analogues (1-17) has been evaluated against estrogen receptor-positive MCF-7 breast cancer cell lines. Molecular interactions and ADME study of the compounds were analyzed by using Schrodinger software. Results: Among the synthesized analogues 12 and 13 show good antiproliferative activity with IC50 values 1and 1.3 µM respectively. Molecular docking suggests a remarkable binding pose of all the seventeen compounds. Compounds 12 and 13 were found to exhibit dock score of -4.10 kcal/mol and -4.38 kcal/mol respectively. Conclusion: Compounds 12 and 13 showed the highest activity followed by 1 and 5. ADME properties of all compounds were in the acceptable range. The active compounds can be taken for lead optimization and mechanistic interventions for their in vivo study in the future.

Ligand based Drug Design of New Heterocyclic Imines of GABA Analogues: A Molecular Docking Approach for the Discovery of New GABA-AT Inhibitors

2017 ◽  
Vol 17 (1) ◽  
pp. 58-63 ◽  
Author(s):  
Bijo Mathew ◽  
Githa Mathew ◽  
Jerad Suresh ◽  
Dhasthakeer Usman ◽  
Puthucode Subramanyan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Drug Design ◽  
Docking Approach ◽  
Gaba Analogues
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