Design, synthesis, anticancer activity, and in silico studies of novel imidazo[1,2‐ a ]pyridine based 1 H ‐1,2,3‐triazole derivatives

2021 ◽  
Author(s):  
Srinivas Endoori ◽  
Kali Charan Gulipalli ◽  
Srinu Bodige ◽  
Parameshwar Ravula ◽  
Nareshvarma Seelam
Keyword(s):  
Anticancer Activity ◽  
In Silico ◽  
Design Synthesis ◽  
Triazole Derivatives ◽  
In Silico Studies

Design, Synthesis, In Silico Studies and In Vitro Anticancer Activity of 3‐(4‐Methoxyphenyl)azetidine Derivatives

2020 ◽  
Vol 5 (45) ◽  
pp. 14296-14302
Author(s):  
Deepa R. Parmar ◽  
Rahul H. Rayani ◽  
Anand G. Vala ◽  
Rakesh V. Kusurkar ◽  
Roshani K. Manvar ◽  
...  
Keyword(s):  
Anticancer Activity ◽  
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

Synthesis, investigation of biological effects and in silico studies of new benzimidazole derivatives as aromatase inhibitors

2020 ◽  
Vol 75 (9-10) ◽  
pp. 353-362
Author(s):  
Begüm Nurpelin Sağlık ◽  
Ahmet Mücahit Şen ◽  
Asaf Evrim Evren ◽  
Ulviye Acar Çevik ◽  
Derya Osmaniye ◽  
...  
Keyword(s):  
Anticancer Activity ◽  
In Silico ◽  
Biological Effects ◽  
Docking Studies ◽  
Benzimidazole Derivatives ◽  
Binding Modes ◽  
Reference Drug ◽  
In Silico Studies ◽  
New Compounds ◽  
Mcf 7

AbstractInhibition of aromatase enzymes is very important in the prevention of estrogen-related diseases and the regulation of estrogen levels. Aromatase enzyme is involved in the final stage of the biosynthesis of estrogen, in the conversion of androgens to estrogen. The development of new compounds for the inhibition of aromatase enzymes is an important area for medicinal chemists in this respect. In the present study, new benzimidazole derivatives have been designed and synthesized which have reported anticancer activity in the literature. Their anticancer activity was evaluated against human A549 and MCF-7 cell lines by MTT assay. In the series, concerning MCF-7 cell line, the most potent compounds were the 4-benzylpiperidine derivatives 2c, 2g, and 2k with IC50 values of 0.032 ± 0.001, 0.024 ± 0.001, and 0.035 ± 0.001 µM, respectively, compared to the reference drug cisplatin (IC50 = 0.021 ± 0.001 µM). Then, these compounds were subject to further in silico aromatase enzyme inhibition assays to determine the possible binding modes and interactions underlying their activity. Thanks to molecular docking studies, the effectiveness of these compounds against aromatase enzyme could be simulated. Consequently, it has been found that these compounds can be settled very properly to the active site of the aromatase enzyme.

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

scholarly journals Discovery of new 3-methylquinoxalines as potential anti-cancer agents and apoptosis inducers targeting VEGFR-2: design, synthesis, and in silico studies

2021 ◽  
Vol 36 (1) ◽  
pp. 1732-1750
Author(s):  
Mohammed M. Alanazi ◽  
Elwan Alaa ◽  
Nawaf A. Alsaif ◽  
Ahmad J. Obaidullah ◽  
Hamad M. Alkahtani ◽  
...  
Keyword(s):  
In Silico ◽  
Design Synthesis ◽  
In Silico Studies ◽  
Anti Cancer

In silico studies, synthesis and anticancer activity of novel diphenyl ether-based pyridine derivatives

2018 ◽  
Vol 23 (3) ◽  
pp. 541-554
Author(s):  
Ruchi Verma ◽  
Indira Bairy ◽  
Mradul Tiwari ◽  
G. Varadaraj Bhat ◽  
G. Gautham Shenoy
Keyword(s):  
Anticancer Activity ◽  
In Silico ◽  
Diphenyl Ether ◽  
Pyridine Derivatives ◽  
In Silico Studies

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, and in silico studies of novel eugenyloxy propanol azole derivatives having potent antinociceptive activity and evaluation of their β-adrenoceptor blocking property

2018 ◽  
Vol 23 (1) ◽  
pp. 147-164 ◽  
Author(s):  
Somayeh Behrouz ◽  
Mohammad Navid Soltani Rad ◽  
Bahareh Taghavi Shahraki ◽  
Mohammad Fathalipour ◽  
Marzieh Behrouz ◽  
...  
Keyword(s):  
In Silico ◽  
Antinociceptive Activity ◽  
Design Synthesis ◽  
In Silico Studies ◽  
Blocking Property

IN SILICO CHARACTERIZATION, MOLECULAR DOCKING, AND IN VITRO EVALUATION OF TRIAZOLE DERIVATIVES AS POTENTIAL ANTICANCER AGENTS

2021 ◽  
pp. 22-28
Author(s):  
HARSHITHA T ◽  
VINAY KUMAR T ◽  
VINEETHA T
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Anticancer Agents ◽  
In Silico ◽  
Docking Studies ◽  
Pharmacokinetic Parameters ◽  
Pancreatic Cell ◽  
Triazole Derivatives ◽  
Wet Lab

Objective: The objective of the study was to perform in silico molecular docking and in vitro anticancer studies of proposed 1,2,4-triazole derivatives for the determination of their anticancer activity. Methods: A series of 10 triazole compounds with different substituents were drawn in ACD Lab ChemSketch software. Molecular and biological properties were identified using Molinspiration software. The compounds that obeyed Lipinski rule of five are subjected for pharmacokinetic parameters prediction and docking analysis. SwissDock ADME software is used for the prediction of absorption, distribution, metabolism, and elimination. Then, the compounds are docked with target enzymes in Chimera software 1.14 version. The molecular docking studies revealed favorable molecular interactions and binding energies. The compounds that showed good docking results were synthesized through wet lab synthesis and further preceded for in vitro anticancer studies. Results: Three compounds are selected for wet lab synthesis due to their good docking results compared to other compounds. The synthesized compounds are subjected to different in vitro anticancer studies and found to be having potential anticancer activity. Conclusion: The pharmacokinetic and docking studies conclude that the triazole compounds have potential as anticancer agents. The in vitro anticancer studies revealed that the triazole derivatives are having high potency of anticancer activity against pancreatic cell lines.

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