scholarly journals Molecular docking analysis of HER-2 inhibitor from the ZINC database as anticancer agents

2020 ◽  
Vol 16 (11) ◽  
pp. 882
Author(s):  
Khalid Hussain Wali Sait ◽  
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Anticancer Agents ◽  
Reference Compound ◽  
Docking Analysis ◽  
High Affinity ◽  
Zinc Database ◽  
Her 2 ◽  
Epidermal Growth ◽  
Molecular Docking Analysis

The human epidermal growth factor (HER2) is a transmembrane receptor that is highly expressed in breast cancer and in different other cancers. Therefore, it is of interest to identify the new HER2 inhibitors from a selected 300 compounds in the ZINC database. The top two hit compounds (ZINC000014780728 (-11.0 kcal/mol) and ZINC000014762512 (-10.8 kcal/mol)) showed a high affinity with HER2 relative to the reference compound (lapatinib (-10.2 kcal/mol)) for further consideration.

scholarly journals Molecular docking analysis of HER-2 inhibitor from the ZINC database as anticancer agent

2020 ◽  
Vol 16 (11) ◽  
pp. 878-881
Author(s):  
L Akshayaa ◽  
Keyword(s):  
Molecular Docking ◽  
Anticancer Agent ◽  
Design And Development ◽  
Docking Analysis ◽  
Zinc Database ◽  
Her 2 ◽  
Potential Use ◽  
Molecular Docking Analysis

Design and development of effective anti-virals in combating CoVid-19 is a great challenge worldwide. Known drugs such as chloroquine, lopinavir, favipiravir and remdesivir are used in the management of CoVid - 19. It is known that Ivermectin and remdesivir both are effective against filoviruses, paramyxo viruses. Available data also shows that ivermectin and remedesivir repress the replication of SARS-CoV-2. Thus, we document the potential use of ivermectin and remdesivir in the management of CoVid -19.

scholarly journals Molecular docking analysis of α-Topoisomerase II with δ-Carboline derivatives as potential anticancer agents

2021 ◽  
Vol 17 (1) ◽  
pp. 249-265
Author(s):  
Selvaraj Ayyamperumal ◽  
Keyword(s):  
Molecular Docking ◽  
Anticancer Agents ◽  
Active Sites ◽  
Topoisomerase Ii ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Dynamics Simulation ◽  
Docking Analysis ◽  
Topo Ii ◽  
Molecular Docking Analysis

The enzyme, α-topoisomerase II (α-Topo II), is known to regulate efficiently the topology of DNA. It is highly expressed in rapidly proliferating cells and plays an important role in replication, transcription and chromosome organisation. This has prompted several investigators to pursue α-Topo II inhibitors as anticancer agents. δ-Carboline, a natural product, and its synthetic derivatives are known to exert potent anticancer activity by selectively targeting α-Topo II. Therefore, it is of interest to design carboline derivatives fused with pyrrolidine-2,5-dione in this context. δ-Carbolines fused with pyrrolidine-2,5-dione are of interest because the succinimide part of fused heteroaromatic molecule can interact with the ATP binding pocket via the hydrogen bond network with selectivity towards α-Topo II. The 300 derivatives designed were subjected to the Lipinski rule of 5, ADMET and toxicity prediction. The designed compounds were further analysed using molecular docking analysis on the active sites of the α-Topo II crystal structure (PDB ID:1ZXM). Molecular dynamic simulations were also performed to compare the binding mode and stability of the protein-ligand complexes. Compounds with ID numbers AS89, AS104, AS119, AS209, AS239, AS269, and AS299 show good binding activity compared to the co-crystal ligand. Molecular Dynamics simulation studies show that the ligand binding to α-Topo II in the ATP domain is stableand the protein-ligand conformation remains unchanged. Binding free energy calculations suggest that seven molecules designed are potential inhibitors for α-Topo II for further consideration as anticancer agents.

scholarly journals Molecular docking analysis of COX-2 for potential inhibitors

2020 ◽  
Vol 16 (10) ◽  
pp. 753-758
Author(s):  
Jayaraman Selvaraj ◽  
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Medicinal Plants ◽  
Cyclooxygenase 2 ◽  
Docking Analysis ◽  
Natural Alkaloid ◽  
Cox 2 ◽  
Potential Inhibitors ◽  
Molecular Docking Analysis

Cyclooxygenase-2 (COX-2) is liked with breast cancer. Therefore, it is of interest to design and develop new yet effective compounds against COX-2 from medicinal plants such as the natural alkaloid compounds. We document the optimal binding features of aristolochicacid with COX-2 protein for further consideration.

scholarly journals Evaluation of Different Phytochemicals Against BRCA2 Receptor

2021 ◽  
Vol 12 (2) ◽  
pp. 1670-1681
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Alternative Therapy ◽  
Cancer Therapeutics ◽  
Receptor Protein ◽  
Effective Prevention ◽  
Docking Analysis ◽  
Cancer Tumor ◽  
Phytochemical Compounds ◽  
Molecular Docking Analysis

Cancer is one of the most common diseases and remains a leading cause of death worldwide. Breast cancer is one of the major causes of mortality in women. It is one of the most frequent cancers among others. Due to its high mortality, it requires effective prevention. Radiotherapy, immunotherapy, and chemotherapy are the most common methods used to treat breast cancer, but these techniques adversely affect healthy cells. Therefore, an alternative therapy is required to overcome this problem. Phytochemicals from different plant sources are an alternative way for curing infectious diseases and now they are being explored for their anti-cancer therapeutics. In the present study, the BRCA2 receptor protein, which is actively involved in breast cancer expression, was chosen for the molecular docking analysis. This study focuses on evaluating phytochemical compounds from 5 different plants against BRCA2 breast cancer tumor receptors. Prior to computational analysis, a theoretical ADME study was used to rule out a few compounds. Virtual screening of these compounds identified five-hit molecules, which could be further explored in the drug discovery pipeline. Molecular docking analysis revealed that isocolumbin possesses maximum negative binding energy against BRCA2 receptors. These hits were found to be well in range in the bioavailability radar test as well.

scholarly journals Structure Based Multitargeted Molecular Docking Analysis of Selected Furanocoumarins against Breast Cancer

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Reetuparna Acharya ◽  
Shinu Chacko ◽  
Pritha Bose ◽  
Antonio Lapenna ◽  
Shakti Prasad Pattanayak
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Cancer Treatment ◽  
Hormone Receptors ◽  
Breast Cancer Treatment ◽  
Current Therapy ◽  
Mtor Inhibition ◽  
Docking Analysis ◽  
Molecular Docking Analysis

Abstract Breast cancer is one of the biggest global dilemmas and its current therapy is to target the hormone receptors by the use of partial agonists/antagonists. Potent drugs for breast cancer treatment are Tamoxifen, Trastuzumab, Paclitaxel, etc. which show adverse effects and resistance in patients. The aim of the study has been on certain phytochemicals which has potent actions on ERα, PR, EGFR and mTOR inhibition. The current study is performed by the use of molecular docking as protein-ligand interactions play a vital role in drug design. The 3D structures of ERα, PR, EGFR and mTOR were obtained from the protein data bank and docked with 23 3D PubChem structures of furanocoumarin compounds using FlexX. Drug-likeness property was checked by applying the Lipinski’s rule of five on the furanocoumarins to evaluate anti-breast cancer activity. Antagonist and inhibition assay of ERα, EGFR and mTOR respectively has been performed using appropriate in-vitro techniques. The results confirm that Xanthotoxol has the best docking score for breast cancer followed by Bergapten, Angelicin, Psoralen and Isoimperatorin. Further, the in-vitro results also validate the molecular docking analysis. This study suggests that the selected furanocoumarins can be further investigated and evaluated for breast cancer treatment and management strategies.

scholarly journals Antiproliferative potential, quantitative structure-activity relationship, cheminformatic and molecular docking analysis of quinoline and benzofuran derivatives

2020 ◽  
Vol 11 (3) ◽  
pp. 223-234
Author(s):  
Praveen Kumar ◽  
Chinnappa Apattira Uthaiah ◽  
Santhosha Sangapurada Mahantheshappa ◽  
Nayak Devappa Satyanarayan ◽  
SubbaRao Venkata Madhunapantula ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Anticancer Agents ◽  
Quantitative Structure Activity Relationship ◽  
Quinoline Derivatives ◽  
Quantitative Structure ◽  
Docking Analysis ◽  
Structure Activity ◽  
Ic50 Values ◽  
Hct 116 ◽  
Molecular Docking Analysis

Quinoline and benzofuran moieties are commonly used for the synthesis of therapeutically beneficial molecules and drugs since they possess a wide range of pharmacological activities including potent anticancer activity as compared to other heterocyclic compounds. Many of well-known antimalarial, antimicrobial, anti-helminthic, analgesic, anti-inflammatory, antiprotozoal, and antitumor compounds contain quinoline/benzofuran skeleton. The aim of this study was to analyze ten new quinoline and eighteen benzofuran derivatives for carcinoma cell line growth inhibition and to predict possible interactions with the target. The anticancer activity of these compounds against colon cancer (HCT-116) and triple-negative breast cancer (MDA-MB-468) cell lines was determined and performed molecular docking to predict the possible interactions. Among ten quinoline derivatives, Q1, Q4, Q6, Q9, and Q10 were found to be the most potent against HCT-116 and MDA-MB-468 with IC50 values ranging from 6.2-99.6 and 2.7-23.6 μM, respectively. Using the IC50 values, a model equation with quantitative structure activity relationship (QSAR) was generated with their descriptors such as HBA1, HBA2, kappa (1, 2 and 3), Balaban index, Wiener index, number of rotatable bonds, log S, log P and total polar surface area (TPSA). The effect of benzofuran derivatives was moderate in cytotoxicity tests and hence only quinolines were considered for further analysis. The molecular docking indicated the mammalian / mechanistic target of rapamycin (mTOR), Topoisomerase I and II as possible targets for these molecules. The predicted results obtained from QSAR and molecular docking analysis of quinoline derivatives showed high correlation in comparison to the results of the cytotoxic assay. Overall, this study indicated that quinolines are more potent as anticancer agents compared to benzofurans. Further, compound Q9 has emerged as a lead molecule which could be the base for further development of more potent anticancer agents.

scholarly journals Molecular docking analysis of nuclear factor-κB and genistein interaction in the context of breast cancer

2019 ◽  
Vol 15 (1) ◽  
pp. 11-17 ◽  
Author(s):  
Vidya Mukund ◽  
◽  
Santosh Kumar Behera ◽  
Afroz Alam ◽  
Ganji Purnachandra Nagaraju
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Nuclear Factor Κb ◽  
Nuclear Factor ◽  
Docking Analysis ◽  
Molecular Docking Analysis

scholarly journals Inhibitory Effect of Eight Secondary Metabolites from Conventional Medicinal Plants on COVID_19 Virus Protease by Molecular Docking Analysis

2020 ◽  
Author(s):  
Narges Mohammadi ◽  
Neda Shaghaghi
Keyword(s):  
Molecular Docking ◽  
Major Part ◽  
Data Bank ◽  
Inhibitory Effect ◽  
Docking Analysis ◽  
Molegro Virtual Docker ◽  
High Affinity ◽  
Inhibitory Activities ◽  
Molecular Docking Analysis ◽  
Effectiveness Function

<p>Due to the reported high ability of virulence of COVID_19 in recent months, several studies have been conducted to discover and introduce COVID_19 antiviral drugs. The results of numerous studies have shown that protease inhibitors , which make up the major part of plant derivatives can therefore be very effective in controlling virus-induced infection. The aim of this research is the bioinformatical study of COVID_19 inhibition by Secendary Metabolite of medicinal herbs. This is a descriptive-analytic study. In the present study , the structure of Secendary Metabolite and COVID_19 protease was received from the databases such as PubChem and Protein Data Bank (PDB). After that, Molecular Docking was performed by MVD(molegro virtual docker) software.The results are identified to have inhibitory activities against novel COVID-19 protease. Of these compounds, Curcumin has a stronger bond and high affinity with protease. Finally, with due attention to the high effectiveness function of plant compounds, we can conclude that these compounds may be considered as effectire COVID_19 antiprotease drugs.</p>

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