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

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, 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

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.

scholarly journals Peptides with Dual Antimicrobial–Anticancer Activity: Strategies to Overcome Peptide Limitations and Rational Design of Anticancer Peptides

Molecules ◽  
2020 ◽  
Vol 25 (18) ◽  
pp. 4245
Author(s):  
Yamil Liscano ◽  
Jose Oñate-Garzón ◽  
Jean Paul Delgado
Keyword(s):  
Anticancer Activity ◽  
In Silico ◽  
Rational Design ◽  
A Priori ◽  
Current Status ◽  
Anticancer Properties ◽  
Anticancer Peptides ◽  
In Silico Studies ◽  
Wide Range ◽  
Improved Stability

Peptides are naturally produced by all organisms and exhibit a wide range of physiological, immunomodulatory, and wound healing functions. Furthermore, they can provide with protection against microorganisms and tumor cells. Their multifaceted performance, high selectivity, and reduced toxicity have positioned them as effective therapeutic agents, representing a positive economic impact for pharmaceutical companies. Currently, efforts have been made to invest in the development of new peptides with antimicrobial and anticancer properties, but the poor stability of these molecules in physiological environments has triggered a bottleneck. Therefore, some tools, such as nanotechnology and in silico approaches can be applied as alternatives to try to overcome these obstacles. In silico studies provide a priori knowledge that can lead to the development of new anticancer peptides with enhanced biological activity and improved stability. This review focuses on the current status of research in peptides with dual antimicrobial–anticancer activity, including advances in computational biology using in silico analyses as a powerful tool for the study and rational design of these types of peptides.

In Silico Studies towards Enhancing the Anticancer Activity of Phytochemical Phloretin Against Cancer Drug Targets

2018 ◽  
Vol 13 (2) ◽  
pp. 174-188 ◽  
Author(s):  
Arokia Vijaya Anand Mariadoss ◽  
Anantha Krishnan Dhanabalan ◽  
Hemalatha Munusamy ◽  
Krishnasamy Gunasekaran ◽  
Ernest David
Keyword(s):  
Anticancer Activity ◽  
In Silico ◽  
Drug Targets ◽  
Cancer Drug ◽  
In Silico Studies

Benzothiazole-[1,2,3]triazolo[5,1-a]isoindoles: Synthesis, Anticancer activity, Bioavailability and in silico studies against Gama-Tubulin protein

2021 ◽  
pp. 131722
Author(s):  
Manoj Kumar N ◽  
Satheesh Kumar Nukala ◽  
Narasimha Swamy T ◽  
Ravinder M ◽  
Thupurani Murali Krishna ◽  
...  
Keyword(s):  
Anticancer Activity ◽  
In Silico ◽  
In Silico Studies ◽  
Tubulin Protein

Synthesis, in vitro anticancer activity and in silico studies of certain pyrazole-based derivatives as potential inhibitors of cyclin dependent kinases (CDKs)

2021 ◽  
Vol 116 ◽  
pp. 105347
Author(s):  
Esraa Z. Mohammed ◽  
Walaa R. Mahmoud ◽  
Riham F. George ◽  
Ghaneya S. Hassan ◽  
Farghaly A. Omar ◽  
...  
Keyword(s):  
Anticancer Activity ◽  
In Silico ◽  
Cyclin Dependent Kinases ◽  
In Silico Studies ◽  
Potential Inhibitors

Synthesis and In-silico identification of new bioactive 1,3,4-oxadiazole tagged 2,3-dihydroimidazo[1,2-a]pyridine derivatives

2020 ◽  
Vol 16 ◽  
Author(s):  
Bhagwat S. Jadhav ◽  
Vipul P. Purohit ◽  
Ramesh S. Yamgar ◽  
Rajesh S. Kenny ◽  
Suraj N. Mali ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
In Silico ◽  
Antitubercular Activity ◽  
Docking Studies ◽  
Pyridine Derivatives ◽  
Molecular Docking Studies ◽  
New Class ◽  
In Silico Molecular Docking

Background: Tuberculosis (TB) continues to be the most threatening cause of death in recent years. There is urgent need of search more potent, less toxic antitubercular agents. Methods: A set of five new 1,3,4-oxadiazolyl-imidazo-1,2-pyridine derivatives (4a-4e) was synthesized and screened invitro for their antibacterial activity against Mycobacterium tuberculosis (H37 RV strain) ATCC No-27294. Results: Compound 4b displayed potent antitubercular activity at MIC 6.25 µg/mL. In-silico molecular docking studies were performed for evaluation of the binding patterns of compounds 4a-4e in the binding site of proteins like, Pantothenate synthatase and enoyl acyl reductase inhibitor. The outcomes of the in- vitro antitubercular studies were in well agreement with the molecular docking studies. These newly synthesized compounds were found to have good ADMET profile. We also explored possible anticancer activity using in-silico methods. Conclusion: These results shows that readily synthesized 1,3,4-oxadiazolyl-imidazo-1,2-pyridine derivatives (4a-4e) are attracting new class of potent anti-TB targets as well as possible anticancer activity that worth additional opportunities for improvements.

Design, Synthesis, Anti-Cancer Activity, and in silico Studies of Novel Imidazo[1,2-a]pyridine Derivatives

2020 ◽  
Vol 90 (9) ◽  
pp. 1727-1736
Author(s):  
S. Endoori ◽  
K. C. Gulipalli ◽  
S. Bodige ◽  
J. N. Narendra Sharath Chandra ◽  
N. Seelam
Keyword(s):  
In Silico ◽  
Pyridine Derivatives ◽  
Design Synthesis ◽  
In Silico Studies ◽  
Anti Cancer ◽  
Cancer Activity
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