Synthesis and Molecular Docking of New Thiophene Derivatives as Lactate Dehydrogenase-A Inhibitors

2019 ◽  
Vol 19 (10) ◽  
pp. 833-841 ◽  
Author(s):  
Abd El-Galil E. Amr ◽  
Mohamed F. El-Shehry ◽  
Alhussein A. Ibrahim ◽  
Hanaa M. Hosni ◽  
Mohamed A. Al-Omar ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Lactate Dehydrogenase ◽  
Glucose Metabolism ◽  
Cancer Cells ◽  
Active Site ◽  
Docking Studies ◽  
Reference Drug ◽  
Molecular Docking Studies ◽  
Thiophene Moiety ◽  
Thiophene Derivatives

Background & Objective: A series of novel derivatives possessing the thiophene moiety were synthesized using ethyl 5'-amino-2,3'-bithiophene-4'-carboxylate as the starting material. Methods: The new synthesized derivatives were screened as lactate dehydrogenase (LDH) inhibitors. LDH plays an important role in glucose metabolism in cancer cells and can affect tumor genesis and metastasis. Results: 3-Substituted p-tolylthieno[2,3-d]pyrimidin-4(3H)-ones 4 were the most potent inhibitors in this study compared to Galloflavin reference drug. Conclusion: Molecular docking studies on the Human Lactate Dehydrogenase active site were carried out on the synthesized compounds and the MolDock scores ranged between -127 to -171.

scholarly journals Synthesis, Molecular Docking Studies and Antifungal Activity Evaluation of New Thiazolyl-methylen-1,3,4-oxadiazolines as Potential Lanosterol 14a-demethylase Inhibitors

2019 ◽  
Vol 70 (10) ◽  
pp. 3522-3526
Author(s):  
Smaranda Oniga ◽  
Catalin Araniciu ◽  
Gabriel Marc ◽  
Livia Uncu ◽  
Mariana Palage ◽  
...  
Keyword(s):  
Candida Albicans ◽  
Molecular Docking ◽  
Antifungal Activity ◽  
Active Site ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Activity Evaluation ◽  
Lanosterol Demethylase ◽  
Target Enzyme

Considering the well-established antifungal activity of azole compounds, a new series of thiazolyl-methylen-1,3,4-oxadiazolines derivatives were designed and synthesized as lanosterol-demethylase inhibitors. The final compounds were screened for antifungal activity against the Candida albicans ATCC 90028 strain. Molecular docking studies were performed to investigate the interaction modes between the compounds and the active site of lanosterol 14a-demethylase, which is a target enzyme for anticandidal azoles. Theoretical ADME predictions were also calculated for the final compounds 5a-h.

scholarly journals A One-Pot Multicomponent Catalytic Synthesis of New 1H-Pyrazole-1-Carbothioamide Derivatives with Molecular Docking Studies as COX-2 Inhibitors

2021 ◽  
Vol 11 (6) ◽  
pp. 13779-13789
Keyword(s):  
Molecular Docking ◽  
Simple Procedure ◽  
Docking Studies ◽  
Catalytic Synthesis ◽  
One Pot ◽  
Reference Drug ◽  
Molecular Docking Studies ◽  
Wide Range ◽  
Cox 2 ◽  
Cox 2 Inhibitors

A simple and efficient catalytic synthesis of new 1H-pyrazole-1-carbothioamide derivatives through a one-pot reaction of hydrazine hydrate, arylidene malononitrile and isothiocyanates in the presence of HAp/ZnCl2 nano-flakes at 60-70°C has been described. The protocol's main advantages include high yields of products, a wide range of substrates, simple procedure, and short reaction time. Molecular docking studies of the designed compounds were accomplished as COX-2 inhibitors and showed that compounds 3d, 3e, 3h, and 3n give promising results compared with celecoxib as a reference drug.

Synthesis, characterization and molecular docking studies on some new N-substituted 2-phenylpyrido[2,3-d]pyrimidine derivatives

2021 ◽  
pp. 3846-3854
Author(s):  
Vivek B. Panchabhai ◽  
Santosh R. Butle ◽  
Parag G. Ingole
Keyword(s):  
Crystal Structure ◽  
Antibacterial Activity ◽  
Molecular Docking ◽  
Active Site ◽  
Docking Studies ◽  
Biotin Carboxylase ◽  
Active Site Residues ◽  
Pyrimidine Derivatives ◽  
Molecular Docking Studies ◽  
Novel Scaffold

We report a novel scaffold of N-substituted 2-phenylpyrido(2,3-d)pyrimidine derivatives with potent antibacterial activity by targeting this biotin carboxylase enzyme. The series of eighteen N-substituted 2-phenylpyrido(2,3-d)pyrimidine derivatives were synthesized, characterized and further molecular docking studied to determine the mode of binding and energy changes with the crystal structure of biotin carboxylase (PDB ID: 2V58) was employed as the receptor with compounds 6a-r as ligands. The results obtained from the simulation were obtained in the form of dock score; these values represent the minimum energies. Compounds 6d, 6l, 6n, 6o, 6r and 6i showed formation of hydrogen bonds with the active site residues and van Der Walls interactions with the biotin carboxylase enzyme in their molecular docking studies. This compound can be studied further and developed into a potential antibacterial lead molecule.

scholarly journals Pyrazolobenzothiazine-based carbothioamides as new structural leads for the inhibition of monoamine oxidases: design, synthesis, in vitro bioevaluation and molecular docking studies

MedChemComm ◽  
2017 ◽  
Vol 8 (2) ◽  
pp. 452-464 ◽  
Author(s):  
Syed Mobasher Ali Abid ◽  
Sana Aslam ◽  
Sumera Zaib ◽  
Syeda Mahwish Bakht ◽  
Matloob Ahmad ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Active Site ◽  
Potent Inhibitor ◽  
Binding Mode ◽  
Docking Studies ◽  
Design Synthesis ◽  
Molecular Docking Studies ◽  
Monoamine Oxidases ◽  
Mao B

Binding mode of potent inhibitor (green) & cognate ligand (pink) in the active site of MAO-B.

Cytotoxicity and Proteasome Inhibition by Alkaloid Extract from Murraya koenigii Leaves in Breast Cancer Cells—Molecular Docking Studies

2016 ◽  
Vol 19 (12) ◽  
pp. 1155-1165 ◽  
Author(s):  
Ayesha Ismail ◽  
Bindu Noolu ◽  
Ramesh Gogulothu ◽  
Shyam Perugu ◽  
Ajumeera Rajanna ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Cancer Cells ◽  
Breast Cancer Cells ◽  
Proteasome Inhibition ◽  
Docking Studies ◽  
Murraya Koenigii ◽  
Molecular Docking Studies

scholarly journals Tropinone-Derived Alkaloids as Potent Anticancer Agents: Synthesis, Tyrosinase Inhibition, Mechanism of Action, DFT Calculation, and Molecular Docking Studies

2020 ◽  
Vol 21 (23) ◽  
pp. 9050
Author(s):  
Katarzyna Piechowska ◽  
Magdalena Mizerska-Kowalska ◽  
Barbara Zdzisińska ◽  
Joanna Cytarska ◽  
Angelika Baranowska-Łączkowska ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Cancer Cells ◽  
Cell Lines ◽  
Mechanism Of Action ◽  
Anticancer Agents ◽  
Docking Studies ◽  
Breast Adenocarcinoma ◽  
Inhibition Mechanism ◽  
Molecular Docking Studies ◽  
Rpmi 8226

A new series of hybrid compounds with tropinone and thiazole rings in the structure was designed and synthesized as potential anticancer agents. They were tested against human multiple myeloma (RPMI 8226), lung carcinoma (A549), breast adenocarcinoma (MDA-MB-231), and mouse skin melanoma (B16-F10) cell lines. Toxicity was tested on human normal skin fibroblasts (HSF) and normal colon fibroblasts (CCD-18Co). The growth inhibition mechanism of the most active derivative was analyzed through investigation of its effect on the distribution of cell cycle phases and ability to induce apoptosis and necrosis in RPMI 8226 and A549 cancer cells. The tyrosinase inhibitory potential was assessed, followed by molecular docking studies. Compounds 3a–3h show high anticancer activity against MDA-MB-231 and B16-F10 cell lines with IC50 values of 1.51–3.03 µM. Moreover, the cytotoxic activity of the investigated compounds against HSF and CCD-18Co cells was 8–70 times lower than against the cancer cells or no toxicity was shown in our tests, with derivative 3a being particularly successful. The mechanism of action of compound 3a in RPMI 8226 cell was shown to be through induction of cell death through apoptosis. The derivatives show ability to inhibit the tyrosinase activity with a mixed mechanism of inhibition. The final molecular docking results showed for IC50 distinct correlation with experiment.

Biological evaluation and docking studies of some benzoxazole derivatives as inhibitors of acetylcholinesterase and butyrylcholinesterase

2016 ◽  
Vol 71 (11-12) ◽  
pp. 409-413 ◽  
Author(s):  
Ozlem Temiz-Arpaci ◽  
Mustafa Arisoy ◽  
Duygu Sac ◽  
Fatima Doganc ◽  
Meryem Tasci ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Protein Interactions ◽  
Broad Spectrum ◽  
Active Site ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Molar Concentration ◽  
Reference Drug ◽  
Similar Activity

Abstract A series of 2,5-disubstituted-benzoxazole derivatives (1–13) were evaluated as possible inhibitors of acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). The results demonstrated that the compounds exhibited a broad spectrum of AChE and BChE inhibitory activity ranging between 6.80% and 90.21% except one compound which showed no activity against AChE at the specified molar concentration. Another derivative displayed a similar activity to that of reference drug (galanthamine) for inhibition of AChE and BChE. In addition, molecular docking of the compounds into active site of AChE was performed using recombinant human AChE (PDB ID: 4ey6) in order to understand ligand–protein interactions.

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