ChemInform Abstract: Synthesis of New Class of Spirocarbocycle Derivatives by Multicomponent Domino Reaction and Their Evaluation for Antimicrobial, Anticancer Activity and Molecular Docking Studies.

ChemInform ◽  
2014 ◽  
Vol 46 (3) ◽  
pp. no-no
Author(s):  
N. Sudhapriya ◽  
P. T. Perumal ◽  
C. Balachandran ◽  
S. Ignacimuthu ◽  
M. Sangeetha ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Docking Studies ◽  
Domino Reaction ◽  
Molecular Docking Studies ◽  
New Class

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.

Structural and Molecular Docking Studies of 4-Benzyl-3-[(1-methylpyrrol- 2-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one with Anticancer Activity

2013 ◽  
Vol 9 (3) ◽  
pp. 313-328 ◽  
Author(s):  
Agnieszka A. Kaczor ◽  
Monika Pitucha ◽  
Zbigniew Karczmarzyk ◽  
Waldemar Wysocki ◽  
Jolanta Rzymowska ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Docking Studies ◽  
Molecular Docking Studies

scholarly journals Microwave-Assisted Synthesis, Molecular Docking Studies and Biological Evaluation of Benzothiazole Containing Novel Indole Derivatives

2021 ◽  
Vol 33 (11) ◽  
pp. 2755-2761
Author(s):  
Shaheen Sultana ◽  
P. Pandian ◽  
B. Rajkamal
Keyword(s):  
Molecular Docking ◽  
Reaction Mechanism ◽  
Anticancer Activity ◽  
Mannich Base ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Indole Derivatives ◽  
Standard Drug ◽  
Molecular Docking Studies ◽  
Microwave Assisted

The synthesis of novel indole derivatives 4a-o using a microwave assisted method via Schiff’s base and Mannich base reaction mechanism was described. Compounds 3a-c were synthesized via reaction of 2-amino benzothiazole with substituted isatin by Schiff base reaction mechanism. Also, indole derivatives 4a-o were synthesized via reaction of compounds 3a-c with substituted benzaldehydes by Mannich base reaction. The biological potentials of the newly synthesized indole derivatives were evaluated for their anthelmintic activity and in vitro anticancer activity by MTT assay. The anticancer activity results suggested that indole derivatives 4c-o have activity against MCF-7 and SKOV3 cells in comparison with doxorubicin as standard drug. Furthermore, the molecular docking studies of these novel derivatives of indole showed good agreement with the biological results when their binding pattern and affinity towards the active site of EGFR was also investigated.

Synthesis and structure of new dicopper(ii) complexes bridged by asymmetric N,N′-bis(substituted)oxamides: in vitro anticancer activity and molecular docking studies based on bio-macromolecular interaction

RSC Advances ◽  
2015 ◽  
Vol 5 (64) ◽  
pp. 51730-51744 ◽  
Author(s):  
Kang Zheng ◽  
Liu Jiang ◽  
Yan-Tuan Li ◽  
Zhi-Yong Wu ◽  
Cui-Wei Yan
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Docking Studies ◽  
Bridging Ligands ◽  
Molecular Docking Studies

Two new dicopper(ii) complexes were synthesized and structurally characterized. The effect of substituent groups on the bridging ligands was explored theoretically and experimentally.

Quinoline‐1,3‐Oxazole Hybrids: Syntheses, Anticancer Activity and Molecular Docking Studies

2020 ◽  
Vol 5 (3) ◽  
pp. 1097-1102
Author(s):  
Shailesh R. Shah ◽  
Kanubhai D. Katariya ◽  
Dushyanth Reddy
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Docking Studies ◽  
Molecular Docking Studies

scholarly journals A new class of potential antidiabetic acetohydrazides: Synthesis, in vivo antidiabetic activity and molecular docking studies

2017 ◽  
Vol 12 (3) ◽  
pp. 319 ◽  
Author(s):  
Mubeen Arif ◽  
Furukh Jabeen ◽  
Aamer Saeed ◽  
Irfan Zia Qureshi ◽  
Nadia Mushtaq
Keyword(s):  
Molecular Docking ◽  
Video Clip ◽  
Docking Studies ◽  
Antidiabetic Activity ◽  
Molecular Docking Studies ◽  
H Nmr ◽  
New Class ◽  
Full Screen ◽  
Pharmacologically Active

<p class="Abstract">Two new pharmacologically active series of tetrazolopyridine-acetohydrazide conjugates [9 (a-n), 10 (a-n)] were synthesized by reacting a variety of suitably substituted benzaldehydes and isomeric 2-(5-(pyridin-3/4-yl)-2H-tetrazol-2-yl)acetohydrazides (7, 8). The synthesized compounds were analyzed through FTIR, <sup>1</sup>H NMR, <sup>13</sup>C NMR and elemental techniques. These acetohydrazides were screened for their in vivo antidiabetic activity and molecular docking studies. An excellent agreement was obtained as the best docked poses show-ed important binding features mostly based on interactions due to an oxygen atom and aromatic moieties of the series. The compounds 9a, 9c and 10l were found to be the most active in lowering blood glucose, having the potential of being good antidiabetic agents.</p><p><strong>Video Clip of Methodology</strong>:</p><p>Synthesis of 3/4-(2H-tetrazole-5-yl)pyridine: 1 min 57 sec   <a href="https://www.youtube.com/v/CHp8HxlEa2M">Full Screen</a>   <a href="https://www.youtube.com/watch?v=CHp8HxlEa2M">Alternate</a></p>

scholarly journals Synthesis, Characterization, Biological Screening, ADME and Molecular Docking Studies of 2-Phenyl Quinoline-4-Carboxamide Derivatives

2020 ◽  
Vol 32 (5) ◽  
pp. 1151-1157 ◽  
Author(s):  
P. Raghurama Shetty ◽  
G. Shivaraja ◽  
G. Krishnaswamy ◽  
K. Pruthviraj ◽  
Vivek Chandra Mohan ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
Molecular Docking ◽  
Anticancer Activity ◽  
In Silico ◽  
Active Sites ◽  
Docking Studies ◽  
Spectrometric Analysis ◽  
Molecular Docking Studies ◽  
In Vitro Investigation

In this work, some 2-phenyl quinoline-4-carboxamide derivatives (5a-j) were synthesized via base catalyzed Pfitzinger reaction of isatin and acetophenone followed by C-N coupling reaction using POCl3 and assessed them for their in vitro antimicrobial and anticancer activity. The structure of newly synthesized compound were established by FT-IR, 1H & 13C NMR and Mass spectrometric analysis. The synthesized carboxamides were subjected to preliminary in vitro antibacterial activity as well as for antifungal activity. Results of antibacterial activity were compared with standard antibacterial (ciprofloxocin) and antifungal (fluconozole). Among the tested compounds, 5d, 5f and 5h exhibited promising activity with zone of inhibition ranging from 10 to 25 mm. Further, the anticancer activity determined using MTT assay against two cancer cell lines. Compounds 5b, 5d, 5f and 5h showed good anticancer activity among all the other derivatives. In order to correlate the in vitro results, in silico ADME and Molecular docking studies were carried out for (5a-j). ADME properties results showed that all the compounds obey rule of Five rule except 5a, 5e and 5g compound. Molecular docking studies of the synthesized compounds showed good binding affinity through hydrogen bond interactions with key residues on active sites as well as neighboring residues within the active site of chosen target proteins viz. antibacterial, antifungal and anticancer. Comparison of both results of in silico as well as in vitro investigation suggests that the synthesized compounds may act as potential antimicrobial as well as anticancer agents.

Diazaspiro-iminosugars and polyhydroxylated spiro-bislactams: synthesis, glycosidase inhibition and molecular docking studies

RSC Advances ◽  
2015 ◽  
Vol 5 (65) ◽  
pp. 52907-52915 ◽  
Author(s):  
Vijay Singh Parihar ◽  
Nitin J. Pawar ◽  
Sougata Ghosh ◽  
Balu Chopade ◽  
Navanath Kumbhar ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
New Class ◽  
Glycosidase Inhibition

Synthesis of a new class of iminosugars 1–4 has been reported.

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