ChemInform Abstract: Synthesis of Novel α-Amino Acid Functionalized 6-Fluoro Quinolones, Their Antibacterial Activity and Molecular Docking Studies.

ChemInform ◽  
2012 ◽  
Vol 43 (46) ◽  
pp. no-no
Author(s):  
P. Shanthan Rao ◽  
et al. et al.
Keyword(s):  
Antibacterial Activity ◽  
Molecular Docking ◽  
Amino Acid ◽  
Docking Studies ◽  
Molecular Docking Studies

Synthesis, characterization and molecular docking studies on some new N-substituted 2-phenylpyrido[2,3-d]pyrimidine derivatives

2021 ◽  
pp. 3846-3854
Author(s):  
Vivek B. Panchabhai ◽  
Santosh R. Butle ◽  
Parag G. Ingole
Keyword(s):  
Crystal Structure ◽  
Antibacterial Activity ◽  
Molecular Docking ◽  
Active Site ◽  
Docking Studies ◽  
Biotin Carboxylase ◽  
Active Site Residues ◽  
Pyrimidine Derivatives ◽  
Molecular Docking Studies ◽  
Novel Scaffold

We report a novel scaffold of N-substituted 2-phenylpyrido(2,3-d)pyrimidine derivatives with potent antibacterial activity by targeting this biotin carboxylase enzyme. The series of eighteen N-substituted 2-phenylpyrido(2,3-d)pyrimidine derivatives were synthesized, characterized and further molecular docking studied to determine the mode of binding and energy changes with the crystal structure of biotin carboxylase (PDB ID: 2V58) was employed as the receptor with compounds 6a-r as ligands. The results obtained from the simulation were obtained in the form of dock score; these values represent the minimum energies. Compounds 6d, 6l, 6n, 6o, 6r and 6i showed formation of hydrogen bonds with the active site residues and van Der Walls interactions with the biotin carboxylase enzyme in their molecular docking studies. This compound can be studied further and developed into a potential antibacterial lead molecule.

Antibacterial activity of garlic (Allium sativum) extract and molecular docking studies of allicin

2019 ◽  
Author(s):  
Wike Astrid Cahayani ◽  
Calvin Tanuwijaya ◽  
Lum Xiao Chi ◽  
Yuanita Mulyastuti
Keyword(s):  
Antibacterial Activity ◽  
Molecular Docking ◽  
Allium Sativum ◽  
Docking Studies ◽  
Molecular Docking Studies

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.

Synthesis and antibacterial activity of some novel piperazinophanes with an intraannular ester functionality

2016 ◽  
Vol 40 (11) ◽  
pp. 9494-9499 ◽  
Author(s):  
Sivasamy Selvarani ◽  
Perumal Rajakumar
Keyword(s):  
Antibacterial Activity ◽  
Molecular Docking ◽  
Multicomponent Reaction ◽  
Docking Studies ◽  
Molecular Docking Studies

Ester based 1 : 1 and 2 : 2 oligomeric piperazinophanes were synthesized using a multicomponent reaction (MCR) technique and assessed for their antibacterial activity and further supported by molecular docking studies.

scholarly journals Synthesis and Molecular Docking Studies of Triazole Conjugated Novel 2,4-Disubstituted Thiazole Derivatives as CDK2 Inhibitors

2021 ◽  
Vol 33 (8) ◽  
pp. 1849-1854
Author(s):  
M. Narasimha ◽  
B. Revanth ◽  
D. Mahender ◽  
P. Sarita Rajender
Keyword(s):  
Molecular Docking ◽  
Amino Acid ◽  
Oral Absorption ◽  
Binding Capacity ◽  
Docking Studies ◽  
Thiazole Derivatives ◽  
Molecular Docking Studies ◽  
Mass Spectral ◽  
Drug Molecules ◽  
New Chemical Entities

A series of triazole conjugated novel 2,4-disubstituted thiazole derivatives (9a-l) were synthesized from salicylaldehyde. These new chemical entities were characterized by their IR, 1H & 13C NMR, mass spectral data and their molecular docking studies were performed to identify potential inhibitors of CDK2 protein. The synthesized analogs 9a-l were docked with CDK2 protein (PDB: 1GIJ). Among these 9h, 9j and 9k showed better Glide score, Prime MM-GBSA and ADME properties as compared to seliciclib and dinaciclib cancer inhibiting drugs of CDK2 protein. The amino acid Val83 of CDK2 protein was consistently binding to new chemical entities indicating that amino acid is crucial and responsible for its inhibition. Present findings suggested that compound 9h has 100% human oral absorption with highest Glide score -8.3kcal/mol whereas drug molecules have feebler binding capacity and less Glide score indicating that the synthesized new chemical entity as potential inhibitor for CDK2 protein.

scholarly journals Antibacterial activity and molecular docking studies of series hydroxyxanthone

2020 ◽  
Author(s):  
E. Yuanita ◽  
I. M. Sudarma ◽  
N. M. Sudewiningsih ◽  
J. Syahri ◽  
N. K. T. Dharmayani ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies

Drug design based on pentaerythritol tetranitrate reductase: synthesis and antibacterial activity of Pogostone derivatives

2017 ◽  
Vol 15 (31) ◽  
pp. 6548-6556 ◽  
Author(s):  
Biao Wang ◽  
Wei Huang ◽  
Jin Zhou ◽  
Xue Tang ◽  
Yang Chen ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
Molecular Docking ◽  
Drug Design ◽  
Docking Studies ◽  
Structure Design ◽  
Pentaerythritol Tetranitrate ◽  
Molecular Docking Studies ◽  
Structure Activity Relationships ◽  
Structure Activity

We performed molecular docking studies of Pogostone with PETNR and analyzed structure–activity relationships, which guided the structure design and the subsequent facile organocatalytic synthesis of Pogostone derivatives.

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