Synthesis, characterization, and In vitro antibacterial activity and molecular docking studies of N4, N4'-dibutyl-3,3'-dinitro-[1,1'-Biphenyl]-4,4'-diamine

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.

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Cobalt (II) complex with novel unsymmetrical tetradentate Schiff base (ON) ligand: in vitro cytotoxicity studies of complex, interaction with DNA/protein, molecular docking studies, and antibacterial activity

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2017.1287006 ◽

2017 ◽

Vol 36 (2) ◽

pp. 532-549 ◽

Cited By ~ 20

Author(s):

Zahra Shokohi-Pour ◽

Hossein Chiniforoshan ◽

Mohammad R. Sabzalian ◽

Seyed-Alireza Esmaeili ◽

Amir Abbas Momtazi-borojeni

Keyword(s):

Antibacterial Activity ◽

Schiff Base ◽

Molecular Docking ◽

Docking Studies ◽

In Vitro Cytotoxicity ◽

Complex Interaction ◽

Molecular Docking Studies ◽

Tetradentate Schiff Base ◽

Cytotoxicity Studies

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Antibacterial activity of some 1,2,3,4-tetrasubstituted pyrrole derivatives and molecular docking studies

Biorganic and Medicinal Chemistry Reports ◽

10.25135/acg.bmcr.24.21.03.1999 ◽

2021 ◽

Vol 4 (1) ◽

pp. 1-9

Author(s):

Dilek A Akbaşlar ◽

Osman Gülnaz ◽

Mehmet Abdullah Alagöz ◽

E. Sultan Giray

Keyword(s):

Antibacterial Activity ◽

Molecular Docking ◽

Bacterial Infections ◽

Bacterial Resistance ◽

Docking Studies ◽

Diffusion Method ◽

Gram Positive ◽

Pyrrole Derivatives ◽

Molecular Docking Studies

Pyrrole compounds are important classes of heterocycle compounds in the search for effective agents against multidrug-resistant bacterial infections. With an approach to reduce the growing bacterial resistance and to discover more active antibacterial agents with fewer side effects, the previously synthesized 1,2,3,4-tetrasubstituted pyrrole derivatives were screened for their in vitro antibacterial activity by disc diffusion method against some gram-positive and gram-negative bacteria, for the first time. The results indicated that compounds 4, 11, and 12 showed promising antibacterial activity against gram-positive S. aureus and B. cereus bacteria equal or more than standard as tetracycline. Molecular docking studies were employed both to explain the activity results of the more active compounds at the level of protein-ligand interactions and to compare the interactions of these compounds with the interactions of tetracycline. The relationship between structure and antibacterial activity was also discussed.

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Synthesis, molecular docking studies, anticancer and antibacterial activities of some novel Dinuclear Nickel (II) Complexes 2, 4-Dihydroxy acetyl-4-Hydroxybenzoic Hydrazone

International Journal of Research in Pharmaceutical Sciences ◽

10.26452/ijrps.v11ispl4.4487 ◽

2020 ◽

Vol 11 (SPL4) ◽

pp. 2407-2416

Author(s):

Mohammed Fadhil Eesee ◽

Subbarao M

Keyword(s):

Lung Cancer ◽

Molecular Docking ◽

Biological Activities ◽

Antibacterial Activities ◽

Docking Studies ◽

Molecular Docking Studies ◽

Anti Cancer ◽

In Vitro Antibacterial Activity ◽

Bcl2 Protein

Substituted 2, 4-Dihydroxyacetyl-4-Hydroxybenzoic Hydrazone, which is known for their versatile biological activities, have been reported to show significant anti lung cancer activities. In the present study, a novel series of some 2, 4-Dihydroxyacetyl-4-Hydroxybenzoic Hydrazone ligands were complexed with Nickle and synthesized to develop more potent anti-cancer activities. The Ni complexes were synthesized in good to excellent yields, and equimolar solutions of 2, 4-dihydroxyacetophenone in methanol and 4-hydroxy benzoic hydrazide in hot aqueous ethanol were refluxed for two hours on a water bath and cooled. I.R., NMR and HRMS spectral analysis characterized the structures of all newly synthesized compounds. The title compounds were tested against a panel of Gram-positive and Gram-negative bacteria for in vitro antibacterial activity. The compounds were docked to BCL2 protein, an expressed protein of lung cancer for anti-cancer studies. All the title compounds were screened for anti-cancer activity using BCL2 lung protein based on insilico molecular docking studies, and the results showed IC50 value ranging between 40-45μg.

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