Tetra-Substituted Phthalocyanines Bearing Thiazolidine Derivative: Synthesis, Anticancer Activity on Different Cancer Cell Lines, and Molecular Docking Studies

2021 ◽  
Author(s):  
Ahmet Turgut Bilgicli ◽  
Ceylan Hepokur ◽  
Hayriye Genç Bilgiçli ◽  
BURAK TÜZÜN ◽  
Armağan Günsel ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Carboxylic Acid ◽  
Anticancer Activity ◽  
Cell Lines ◽  
Cancer Cell ◽  
Cancer Cell Lines ◽  
Docking Studies ◽  
Molecular Docking Studies

In the first step, (4R)-2-(2-hydroxyphenyl)thiazolidine-4-carboxylic acid (c) and 2-(2-(3,4-dicyanophenoxy)phenyl)thiazolidine-4-carboxylic acid (1) were prepared. Then, the peripherally tetra-substituted metallophthalocyanines [ZnPc (2), CuPc (3), and CoPc (4)] were synthesized by using 1....

scholarly journals Synthesis, cytotoxicity evaluation and molecular docking studies on 2′,4′-dihydroxy-6′-methoxy-3′,5′-dimethylchalcone derivatives

RSC Advances ◽  
2021 ◽  
Vol 11 (50) ◽  
pp. 31433-31447
Author(s):  
Nopawit Khamto ◽  
Lada Chaichuang ◽  
Puracheth Rithchumpon ◽  
Worrapong Phupong ◽  
Phuangthip Bhoopong ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Cell Lines ◽  
Cancer Cell ◽  
Cancer Cell Lines ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Biological Potency

Semi-synthetic DMC derivatives were synthesised and displayed biological potency against various cancer cell lines.

Novel Pyrazolyl Benzoxazole Conjugates: Design, Synthesis, Molecular Docking Studies and in vitro Anticancer Activities

2019 ◽  
Vol 16 (8) ◽  
pp. 619-626
Author(s):  
Arunkumar Thiriveedhi ◽  
Ratnakaram Venkata Nadh ◽  
Navuluri Srinivasu ◽  
Narayana Murthy Ganta
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Cell Lines ◽  
Cancer Cell ◽  
Docking Studies ◽  
Anticancer Activities ◽  
Molecular Docking Studies ◽  
Hybrid Molecules ◽  
Mcf 7

Nowadays, hybrid drugs have gained a significant role in the treatment of different health problems. Most of the hybrid molecules with different heterocyclic moieties were proved to be potent anti-tumor agents in cancer chemotherapy. Hence, the present study is aimed at the evaluation of in vitro anticancer activity of novel hybrid molecules (pyrazolyl benzoxazole conjugates) and to investigate their anticancer activity by molecular docking studies. Designed, synthesized and characterized the novel pyrazolyl benzoxazole conjugates. Anticancer activity of these compounds was determined by SRB assay. Then molecular docking studies were carried out against proto-oncogene tyrosine-protein kinase (ATP-Src, PDB: 2BDF), a putative target for cancer. All the synthesized compound derivatives were evaluated against MCF-7, KB, Hop62 and A549 cancer cell lines. Compounds 9b and 9c exhibited excellent anticancer activities with GI50 values of <0.1 µM against MCF-7 and A549 cell lines. Compound 9e exhibited good antitumor activity on MCF-7 and A-549 with GI50 values of 0.12 µM and 0.19 µM respectively. Compound 9g showed better anticancer activity on A-549 cancer cell line with GI50 of 0.34 µM. The two-hybrid molecules 9b and 9c are found to be comparably potent with the standard drug doxorubicin and may act as drug lead compounds in medicinal chemistry aspect. The present docking investigation proved that having benzoxazole of compound 9c at the position of benzofuran of reference compound (N-acetyl pyrazoline derivative) might be valid for contributing to anti-cancer activity.

Molecular Docking of 4-ethoxychalcones on Oxidoreductase/Pirin Inhibitors and Cytotoxic Evaluation on Breast/Skin Cancer Cell Lines

2020 ◽  
Vol 17 (10) ◽  
pp. 1245-1260
Author(s):  
Kishori Ramachandra Harshitha ◽  
Balladka Kunhanna Sarojini ◽  
Badiadka Narayana ◽  
Anupam Glorious Lobo ◽  
Bhuvanesh Sukhlal Kalal
Keyword(s):  
Breast Cancer ◽  
Molecular Dynamics ◽  
Molecular Docking ◽  
Skin Cancer ◽  
Cell Lines ◽  
Cancer Cell ◽  
Cancer Cell Lines ◽  
Docking Studies ◽  
Dynamics Simulation ◽  
Molecular Docking Studies

Background: The role of α, β unsaturated propenone derivatives, has attracted the chemists for its biological importance. An attempt is made to reveal the interaction between breast and skin cancer cell lines with the help of molecular docking studies. Objective: The study aimed to synthesize and characterize 4-ethoxychalcones for testing breast and skin cancer targets. Methods: A series of chalcone analogues starting from 4-ethoxyacetophenone and substituted aromatic aldehydes were synthesized, well-characterized and evaluated for their in vitro anticancer activities against human breast cancer (MDA-MB-231) and human metastatic melanoma (A-375) cell lines by MTT assay. Docking simulation was performed to study the drug-receptor interaction of chalcone scaffold on the active site of target inhibitor bound to cytochrome P450 family oxidoreductase for breast cancer and Pirin inhibiting target for skin cancer, respectively. Results and Discussion: After performing cytotoxic evaluation, it was observed that compounds having a substitution at the para position showed better results compared to ortho and meta positions for both the cell lines. Molecular docking studies revealed different types of interactions with selected oxidoreductase and Pirin inhibiting targets. Ligand-protein interactions and morphological changes are monitored by molecular dynamics. Conclusion: The presence of electron-withdrawing and donating groups on ring B marginally affected IC50 and docking scores. The stability of the binding mode of ligands having high inhibitory efficiency for compounds 8 and 10 predicted by docking studies was confirmed by molecular dynamics simulation. The pharmacokinetic parameters were found to be within the acceptable range. Further molecular dynamics study would provide the necessary information.

scholarly journals Design and Synthesis of Tetrahydroisoquinoline Derivatives as AntiAngiogenesis and Anti-Cancer Agents

2021 ◽  
Vol 21 ◽  
Author(s):  
Madhavi Gangapuram ◽  
Suresh Eyunni ◽  
Wang Zhang ◽  
Kinfe K. Redda
Keyword(s):  
Colon Cancer ◽  
Molecular Docking ◽  
Cell Lines ◽  
Cancer Cell ◽  
Cancer Cell Lines ◽  
Docking Studies ◽  
Colon Cancer Cell ◽  
Molecular Docking Studies ◽  
Colon Cancer Cell Lines ◽  
Anti Cancer

Aim: : The aim of our research work is the synthesis of tetrahydroisoquinoline derivatives as anti-Angiogenesis and anti-cancer agents. Background: : Cancer is the second leading cause of deaths in United States. The current recovery rate from the advanced treatment for the cancer is unacceptably low. Therefore, identification of novel, potent and less toxic anticancer agents remains a top priority. Objective: To 1) evaluate anti-angiogenesis, anticancer activities of THIQs on different colorectal cancer cell lines (CRC) viz., Colo320, DLD-1, HCT116, SNU-C1, SW480 and GSK3b in pre-treated viability HCT116. 2) Undertake molecular docking studies of THIQs. Methods: Twenty synthesized THIQs were screened in the Eli Lilly’s Open Innovation Drug Discovery Program and selected twelve compounds for in vitro primary screening in the KRas (Kirsten rat sarcoma)-Wnt SL (Synthetic Lethal) in the basal viability of different colon cancer cell lines. Docking studies of the active THIQs were also performed in our laboratory, targeting the active sites of KRas and VEGF receptors. Results: Compound GM-3-18 was found to possess significant activities for KRas inhibition, with IC50 values in the rage of 0.9 µM to 10.7 µM, for all colon cancer cell lines. Compound GM-3-121 showed potent anti-angiogenesis activity with IC50 = 1.72 µM. Molecular docking studies showed that the carbonyl oxygen atoms of GM-3-18 and GM-3-121 showed hydrogen bonding interactions with the hydrogen of - OH groups of THR 74 (A). Conclusion: The results indicated that all the compounds showed moderate to high activity for KRas inhibition. The THIQs bearing the chloro group at the 4-postiton of the phenyl ring (GM-3-18) exhibited significant KRas inhibition against all colon cancer cell lines.

Design, Synthesis, Anticancer Activity and Molecular Docking Studies of 2,5-Disubstituted-1,3,4-Oxadiazoles Containing Benzimidazole Moiety

2020 ◽  
Vol 17 (12) ◽  
pp. 959-968
Author(s):  
Ramamurthy Katikireddy ◽  
Ramu Kakkerla ◽  
M.P.S. Murali Krishna ◽  
Gandamalla Durgaiah ◽  
Y.N. Reddy
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Cell Lines ◽  
Hek293 Cell ◽  
Docking Studies ◽  
Design Synthesis ◽  
Molecular Docking Studies ◽  
Pin1 Protein

A series of benzimidazolyl-1,3,4-oxadiazoles (7a-k) were synthesized and evaluated for in vitro anticancer activity against HeLa, MCF7, A549, and HEK293 cell lines. The results indicate that compounds 7b, 7j and 7k have shown excellent anticancer activity and while most of the compounds were non toxic to normal HEK293 cell lines. Molecular docking results of the synthesized compounds with the target Pin1 protein were also discussed.

scholarly journals Anticancer and Molecular Docking Studies of 1-(5-substituted phenyl) isoxazol-3-yl)-5-phenyl-1H-tetrazoles

2019 ◽  
pp. 1-12
Author(s):  
N. Kaushik ◽  
N. Kumar ◽  
A. Kumar ◽  
S. Kumar ◽  
B. K. Chaudhary
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Cell Lines ◽  
Leukemia Cell ◽  
Docking Studies ◽  
High Dose ◽  
Molecular Docking Studies ◽  
Leukemia Cell Lines ◽  
Drug Discovery Program

Cancer a leading cause of human mortality worldwide is characterised by the unseemly growth of cellular mass and signalled through the enlargement of stress.  Management of cancer treatment is still buried and has been recently alerting the need to discover a drug molecule with lesser side effects. The objective of the present study is to explore the anticancer activity and docking studies of 1-(5-substituted phenyl) isoxazol-3-yl)-5-phenyl-1H-tetrazole derivatives. The compounds were evaluated for in-vitro anticancer activity under the drug discovery program of National Cancer Institute (NCI), USA. Only seven compounds were selected and screened for anticancer activity at a single high dose (10-5 M) using NCI 60 cancer cell lines. Among all the selected compounds, 4b and 4i exhibited significant anticancer activity against Leukemia cell lines. Molecular docking studies for the 5-phenyl-1-(5-substituted phenylisoxazol-3-yl)-1H-tetrazole analogues was done by Schrodinger software. Docking results stated that the compounds 4b and 4i has good dock score among the other derivatives which shows good binding efficiency towards receptor.

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