scholarly journals Ligand- and structure-based in silico studies to identify kinesin spindle protein (KSP) inhibitors as potential anticancer agents

2017 ◽  
Vol 36 (14) ◽  
pp. 3687-3704 ◽  
Author(s):  
Chandrasekaran Balakumar ◽  
Muthusamy Ramesh ◽  
Chuin Lean Tham ◽  
Samukelisiwe Pretty Khathi ◽  
Frank Kozielski ◽  
...  
Keyword(s):  
Anticancer Agents ◽  
In Silico ◽  
In Silico Studies ◽  
Kinesin Spindle Protein ◽  
Ksp Inhibitors

Synthesis and In-silico Studies of C-4 Substituted Coumarin Analogues as Anticancer Agents

2020 ◽  
Vol 16 ◽  
Author(s):  
Jyoti Dandriyal ◽  
Kamalpreet Kaur ◽  
Vikas Jaitak
Keyword(s):  
Anticancer Agents ◽  
Active Site ◽  
In Silico ◽  
Oral Absorption ◽  
In Vivo Studies ◽  
Conventional Heating ◽  
Microwave Assisted Synthesis ◽  
Standard Drug ◽  
In Silico Studies ◽  
Adme Properties

Background: Coumarin is a fused ring system and possesses enormous capability of targeting various receptors participating in cancer pathway. Coumarin and its derivatives were found to exhibit very rare toxicity and other side effects. It has been found its immense anticancer potential depends on the nature of group present and its pattern of substitution on the basic nucleus. Objectives: Synthesis of C-4 substituted coumarin derivatives and to study their molecular interactions with ERα for anticancer activity for Breast Cancer. Method: C-4 substituted coumarins analogues (1-10) have been synthesized using conventional heating and microwave irradiation. Using Schrodinger software molecular modeling studies were carried out and ADME properties of the compounds were predicted. Results: All the synthesized compounds have shown better G-Score (-6.87 to -8.43 kcal/mol) as compared to the standard drug tamoxifen (-5.28kcal/mol) and auraptene (-3.89kcal/mol). Molecular docking suggests that all compounds fit in the active site of protein as they have the same hydrophobic pocket as standard drug tamoxifen, and have an acceptable range of ADME properties. Conclusion: Microwave-assisted synthesis showed better results as compared to conventional heating. In-silico studies revealed that all the compounds befit in the active site of protein. ADME properties showed that all compounds are in allowable limits for human oral absorption. In future, there is a possibility of in-vitro and in-vivo studies of the synthesized compounds.

Design, Synthesis, In Vitro and In Silico Studies of Some Novel Triazoles as Anticancer Agents for Breast Cancer

2021 ◽  
pp. 131198
Author(s):  
Derya Osmaniye ◽  
Begum Nurpelin Saglik ◽  
Serkan Levent ◽  
Sinem Ilgın ◽  
Yusuf Ozkay ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Anticancer Agents ◽  
In Silico ◽  
Design Synthesis ◽  
In Silico Studies

Novel N-bridged pyrazole-1-carbothioamides with potential antiproliferative activity: design, synthesis, in vitro and in silico studies

2021 ◽  
Vol 13 (20) ◽  
pp. 1743-1766
Author(s):  
Islam H El Azab ◽  
Essa M Saied ◽  
Alaa A Osman ◽  
Amir E Mehana ◽  
Hosam A Saad ◽  
...  
Keyword(s):  
Cell Lines ◽  
Cancer Cell ◽  
Anticancer Agents ◽  
Antiproliferative Activity ◽  
In Silico ◽  
Human Cancer ◽  
Cancer Cell Lines ◽  
Molecular Docking Study ◽  
In Silico Studies

Thiazole-substituted pyrazole is an important structural feature of many bioactive compounds, including antiviral, antitubercular, analgesic and anticancer agents. Herein we describe an efficient and facile approach for the synthesis of two series of 36 novel N-bridged pyrazole-1-phenylthiazoles. The antiproliferative activity of a set of representative compounds was evaluated in vitro against different human cancer cell lines. Among the identified compounds, compound 18 showed potent anticancer activity against the examined cancer cell lines. The in silico molecular docking study revealed that compound 18 possesses high binding affinity toward both SK1 and CDK2. Overall, these results indicate that compound 18 is a promising lead anticancer compound which may be exploited for development of antiproliferative drugs.

scholarly journals Synthesis, biological evaluation, and in silico studies of novel chalcone- and pyrazoline-based 1,3,5-triazines as potential anticancer agents

RSC Advances ◽  
2020 ◽  
Vol 10 (56) ◽  
pp. 34114-34129
Author(s):  
Leydi M. Moreno ◽  
Jairo Quiroga ◽  
Rodrigo Abonia ◽  
Antonino Lauria ◽  
Annamaria Martorana ◽  
...  
Keyword(s):  
Anticancer Activity ◽  
Anticancer Agents ◽  
In Silico ◽  
Biological Evaluation ◽  
In Silico Studies

A novel series of triazin-chalcones (7,8)a–g and triazin-N-(3,5-dichlorophenyl)pyrazolines (9,10)a–g were synthesized and evaluated for their anticancer activity against nine different cancer strains.

Synthesis, Biological Evaluation and In Silico Studies of Some 2‐Substituted Benzoxazole Derivatives as Potential Anticancer Agents to Breast Cancer

2022 ◽  
Vol 7 (1) ◽  
Author(s):  
Burak Kuzu ◽  
Ceylan Hepokur ◽  
Mehmet Abdullah Alagoz ◽  
Serdar Burmaoglu ◽  
Oztekin Algul
Keyword(s):  
Breast Cancer ◽  
Anticancer Agents ◽  
In Silico ◽  
Biological Evaluation ◽  
In Silico Studies

Synthesis, Structure‐Activity Relationship and in silico Studies of Novel Pyrazolothiazole and Thiazolopyridine Derivatives as Prospective Antimicrobial and Anticancer Agents

2021 ◽  
Vol 6 (31) ◽  
pp. 7860-7872
Author(s):  
Ismail M. M. Othman ◽  
Mohamed A. M. Gad‐Elkareem ◽  
Hyam A. Radwan ◽  
Riadh Badraoui ◽  
Kaïss Aouadi ◽  
...  
Keyword(s):  
Anticancer Agents ◽  
In Silico ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Structure Activity ◽  
In Silico Studies

scholarly journals Bursatella leachii purple ink secretion extract exerts cytotoxic properties against human hepatocarcinoma cell line (HepG2): In vitro and in silico studies

2021 ◽  
Author(s):  
Zeyad Alehaideb ◽  
Syed Ali Mohamed ◽  
Saranya Rameshbabu ◽  
Rasha S. Suliman ◽  
Sahar S. Alghamdi ◽  
...  
Keyword(s):  
Liver Cancer ◽  
Cell Line ◽  
Anticancer Agents ◽  
In Silico ◽  
Hepatocarcinoma Cell ◽  
Human Hepatocarcinoma Cell Line ◽  
In Silico Studies ◽  
Bursatella Leachii ◽  
Hepatocarcinoma Cell Line

Abstract Liver cancer is the third leading cause of cancer death worldwide. Marine mollusc-derived extracts have gained attention as new potential natural-based anticancer agents to overcome the side effects caused by conventional chemotherapeutic drugs during cancer therapy. We evaluated the cytotoxic effects of a crude extract from the purple-ink released by the sea hare named Bursatella leachii (B. leachii) against human hepatocarcinoma cell line (HepG2) and explored the underlying mechanisms causing the programmed cell death (i.e., apoptosis). Expression of cleaved-caspase-8 and cleaved-caspase-3, key cysteine-aspartic proteases involved in the initiation and completion of the apoptosis process, appeared after HepG2 cell exposure to B. leachii extract. Gene expression levels of pro-apoptotic BAX, tumour suppressor TP53 and Cyclin D1 were increased after treatment with B. leachii. Using liquid chromatography-mass spectrometry, the main biomolecules in the B. leachii extract were identified as hectochlorin, malyngamide X, malyngamide S, bursatellin, and lyngbyatoxin A. Applying in silico approaches, the high scores predicted bioactivities for the five compounds were protease and kinase inhibitors. The ADME and cytochrome profiles for the compounds were also predicted. Altogether, the cytotoxic B. leachii extract presents high pro-apoptotic potentials, suggesting it as a promising safe natural product-based drug for the treatment of liver cancer.

Sign in / Sign up

Export Citation Format

Share Document