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

Design, Synthesis, In Vitro and In Silico Studies of Some Novel Thiazole-Dihyrofuran Derivatives as Aromatase Inhibitors

2021 ◽  
pp. 105123
Author(s):  
Derya Osmaniye ◽  
Şennur Görgülü ◽  
Begum Nurpelin Saglik ◽  
Serkan Levent ◽  
Yusuf Ozkay ◽  
...  
Keyword(s):  
Aromatase Inhibitors ◽  
In Silico ◽  
Design Synthesis ◽  
In Silico Studies

scholarly journals Design, synthesis, in silico studies and in vitro evaluation of isatin-pyridine oximes hybrids as novel acetylcholinesterase reactivators

2021 ◽  
Vol 36 (1) ◽  
pp. 1370-1377
Author(s):  
Daniel A. S. Kitagawa ◽  
Rafael B. Rodrigues ◽  
Thiago N. Silva ◽  
Wellington V. dos Santos ◽  
Vinicius C. V. da Rocha ◽  
...  
Keyword(s):  
In Silico ◽  
Design Synthesis ◽  
In Vitro Evaluation ◽  
In Silico Studies ◽  
Acetylcholinesterase Reactivators

scholarly journals Novel substituted oxadiazole - piperazine derivatives as potential MAO inhibitors: Design, synthesis, in vitro and in silico studies

2022 ◽  
Vol 26(1) (26(1)) ◽  
pp. 1037-1044
Author(s):  
Harun USLU ◽  
Begüm Nurpelin SAĞLIK ◽  
Derya OSMANİYE ◽  
Kadriye BENKLİ
Keyword(s):  
In Silico ◽  
Mao Inhibitors ◽  
Design Synthesis ◽  
Piperazine Derivatives ◽  
In Silico Studies

Design, synthesis, in vitro and in silico evaluation of a new series of oxadiazole-based anticancer agents as potential Akt and FAK inhibitors

2018 ◽  
Vol 155 ◽  
pp. 905-924 ◽  
Author(s):  
Mehlika Dilek Altıntop ◽  
Belgin Sever ◽  
Gülşen Akalın Çiftçi ◽  
Gülhan Turan-Zitouni ◽  
Zafer Asım Kaplancıklı ◽  
...  
Keyword(s):  
Anticancer Agents ◽  
In Silico ◽  
Design Synthesis

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.

Design, synthesis, in-vitro, in-vivo and in-silico studies of pyrrolidine-2,5-dione derivatives as multitarget anti-inflammatory agents

2020 ◽  
Vol 186 ◽  
pp. 111863 ◽  
Author(s):  
Muhammad Saeed Jan ◽  
Sajjad Ahmad ◽  
Fida Hussain ◽  
Ashfaq Ahmad ◽  
Fawad Mahmood ◽  
...  
Keyword(s):  
In Silico ◽  
Design Synthesis ◽  
In Silico Studies ◽  
Anti Inflammatory

scholarly journals Novel oxindole/benzofuran hybrids as potential dual CDK2/GSK-3β inhibitors targeting breast cancer: design, synthesis, biological evaluation, and in silico studies

2020 ◽  
Vol 36 (1) ◽  
pp. 270-285
Author(s):  
Wagdy M. Eldehna ◽  
Sara T. Al-Rashood ◽  
Tarfah Al-Warhi ◽  
Razan O. Eskandrani ◽  
Amal Alharbi ◽  
...  
Keyword(s):  
Breast Cancer ◽  
In Silico ◽  
Biological Evaluation ◽  
Design Synthesis ◽  
In Silico Studies ◽  
Gsk 3Β

Design, synthesis, in vitro and in silico studies of 2, 3-diaryl benzofuran derivatives as antitubercular agents

2020 ◽  
Vol 99 ◽  
pp. 103784
Author(s):  
Balakishan Bhukya ◽  
Aparna Shukla ◽  
Vinita Chaturvedi ◽  
Priyanka Trivedi ◽  
Shailesh Kumar ◽  
...  
Keyword(s):  
In Silico ◽  
Antitubercular Agents ◽  
Design Synthesis ◽  
In Silico Studies

scholarly journals Synthesis, Spectral Characterization, in Vitro and in Silico Studies of Benzodioxin Pyrazoline derivatives

2020 ◽  
Vol 11 (2) ◽  
pp. 9126-9138
Keyword(s):  
Breast Cancer ◽  
In Silico ◽  
Oral Absorption ◽  
Docking Studies ◽  
In Vitro Studies ◽  
Bacterial Protein ◽  
Online Tools ◽  
In Silico Studies ◽  
Theoretical Results

The present study deals with the in silico and in vitro studies of DBDP derivatives, which is formed from the Michal-addition reaction of DihydroBenzo[b]Dioxin Chalcone Derivatives(DBDD) with hydrazine hydrate and carboxyethane. The DBDD were synthesized via Claisen condensation between substituted aldehyde and 1,4-(benzodioxan-6-yl)-methyl ketone. The newly arrived compounds were characterized by IR and NMR spectra. The structurally confirmed synthesized compounds were screened against 1UAG microbial protein, 1OQA cancer protein using auto dock software, and ADME properties also found by using (in silico) Swissadme and Molinspiration online tools. All the newly arrived DBDP compounds have passed the acceptable values of ADME (drug-likeness), medicinal property, and lead likeness in ADME prediction. Compound DBDP-9 scored better values in drug-likeness. It obeys the five basic rules (Lipinski, Ghose, Verber, Egan, and Muegge) of medicinal chemistry property, passed the PAINS, Brenk filters with 0 violation, and also have better lead likeness value. All the other compounds in this series also passed the above-mentioned properties with 1 or 2 violations only present in PAINS and Brenk filter. This theoretical results incitement to performed docking and in vitro studies of the DBDP derivatives. Docking studies results that the good I.S averse to 1 UAG bacterial protein than standard drugs and also give impact values in the docking against 1OQA breast cancer protein. Overall observation from the above studies, DBDP-9 has a maximum oral absorption value 91.36% with 0 violation alert in drug-likeness, medicinal property, and pharmacokinetics filter. DBDP-4 has a good I.S (-8.8), DBDP-2 has 4 numbers of HBI as standard, and all the DBDP 1-9 compounds have higher I.S than the standard and also have impact I.S against 1OQA breast cancer protein.

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