Azoles containing naphthalene with activity against Gram-positive bacteria: in vitro studies and in silico predictions for flavohemoglobin inhibition

2021 ◽  
pp. 1-10
Author(s):  
Suat Sari ◽  
Suna Sabuncuoğlu ◽  
Ebru Koçak Aslan ◽  
Ahmet Avci ◽  
Didem Kart ◽  
...  
Keyword(s):  
In Silico ◽  
In Vitro Studies ◽  
Gram Positive ◽  
Gram Positive Bacteria ◽  
In Silico Predictions

scholarly journals Design, synthesis and molecular modeling study of substituted indoline-2-ones and spiro[indole-heterocycles] with potential activity against Gram-positive bacteria

2021 ◽  
Vol 72 (1) ◽  
pp. 79-95
Author(s):  
Awwad Abdoh Radwan ◽  
Fares Kaed Aanazi ◽  
Mohammed Al-Agamy ◽  
Gamal Mohammad Mahrous
Keyword(s):  
Histidine Kinase ◽  
In Silico ◽  
Binding Mode ◽  
Antibacterial Activities ◽  
Hydroxy Ketone ◽  
Spectroscopic Techniques ◽  
Gram Positive ◽  
Gram Positive Bacteria ◽  
Chemical Structures

Abstract Longstanding and firsthand infectious diseases are challenging community health threats. A new series of isatin derivatives bearing β-hydroxy ketone, chalcone, or spiro-heterocycle moiety, was synthesized in a good yield. Chemical structures of the synthesized compounds were elucidated using spectroscopic techniques and elemental analysis. Antibacterial activities of the compounds were then evaluated in vitro and by in silico modeling. The compounds were more active against Gram-positive bacteria, Staphylococcus aureus (MIC = 0.026–0.226 mmol L−1) and Bacillus subtilis (MIC = 0.348–1.723 mmol L–1) than against Gram-negative bacteria (MIC = 0.817–7.393 mmol L–1). Only 3-hydroxy-3-(2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl)indolin-2-one (1b) was found as active as imipenem against S. aureus (MIC = 0.026 mmol L–1). In silico docking of the compounds in the binding sites of a homology modeled structure of S. aureus histidine kinase-Walk allowed us to shed light on the binding mode of these novel inhibitors. The highest antibacterial activity of 1b is consistent with its highest docking score values against S. aureus histidine kinase.

scholarly journals Exploring the biotransformation of N ‐(2‐hydroxyphenyl)‐2‐propylpentanamide (an aryl valproic acid derivative) by CYP2C11, using in silico predictions and in vitro studies

2020 ◽  
Vol 72 (7) ◽  
pp. 938-955
Author(s):  
Jessica Elena Mendieta‐Wejebe ◽  
Arianna Silva‐Trujillo ◽  
Martiniano Bello ◽  
Humberto L. Mendoza‐Figueroa ◽  
Norma Lizeth Galindo‐Alvarez ◽  
...  
Keyword(s):  
Valproic Acid ◽  
Acid Derivative ◽  
In Silico ◽  
In Vitro Studies ◽  
In Silico Predictions

Coumarin Derivatives as Adjuvants: From In Silico Physicochemical Characterization to In Vitro Evaluation against Gram Positive Bacteria

2016 ◽  
Vol 19 (6) ◽  
pp. 489-496 ◽  
Author(s):  
Neetu Phougat ◽  
Anil Kumar Chhillar ◽  
Ashok Kumar Prasad ◽  
Nihar N. Senapati ◽  
Savita Khatri ◽  
...  
Keyword(s):  
In Silico ◽  
Physicochemical Characterization ◽  
Coumarin Derivatives ◽  
Gram Positive ◽  
In Vitro Evaluation ◽  
Gram Positive Bacteria

scholarly journals In vitro studies and in silico predictions of fluconazole and CYP2C9 genetic polymorphism impact on siponimod metabolism and pharmacokinetics

2017 ◽  
Vol 74 (4) ◽  
pp. 455-464 ◽  
Author(s):  
Yi Jin ◽  
Hubert Borell ◽  
Anne Gardin ◽  
Mike Ufer ◽  
Felix Huth ◽  
...  
Keyword(s):  
Genetic Polymorphism ◽  
In Silico ◽  
In Vitro Studies ◽  
In Silico Predictions

Synthesis, SAR, In-Silico appraisal and Anti-Microbial Study of substituted 2-aminobenzothiazoles derivatives

2019 ◽  
Vol 15 ◽  
Author(s):  
Devidas G. Anuse ◽  
Suraj N. Mali ◽  
Bapu R. Thorat ◽  
Ramesh S. Yamgar ◽  
Hemchandra K. Chaudhari
Keyword(s):  
Antimicrobial Activity ◽  
In Silico ◽  
Docking Study ◽  
Moderate Activity ◽  
Molecular Docking Study ◽  
Mass Spectral ◽  
Gram Positive Bacteria ◽  
Ft Ir ◽  
In Silico Molecular Docking

Background: Antimicrobial resistance is major global health problem, which is being rapidly deteriorating the quality of human health. Series of substituted N-(benzo[d]thiazol-2-yl)-2-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)acetamide (3a-j) were synthesized from substituted N-(benzo[d]thiazol-2-yl)-2-chloroacetamide/bromopropanamide (2a-j) and 6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole (2) and further evaluated for their docking properties and antimicrobial activity. Methods: All synthesized compounds were characterized by FT-IR, NMR and Mass spectral analysis. All compounds were allowed to dock against different antimicrobial targets having PDB ID: 1D7U and against common antifungal target having PDB ID: 1EA1. Results: The compounds 3d and 3h were showed good activity against Methicillin-resistant Staphylococcus aureus (MRSA, resistance Gram-positive bacteria). All synthesized compounds showed good to moderate activity against selected bacterial and fungal microbial strains. If we compared the actual in-vitro antimicrobial activity and in-silico molecular docking study, we found that molecules 3i and 3h were more potent than the others. Conclusion: Our current study would definitely pave the new way towards designing and synthesis of more potent 2-aminobenzothiazoles derivatives.

scholarly journals Pomegranate Peel Extract Polyphenols Attenuate the SARS-CoV-2 S-glycoprotein Binding Ability to ACE2 Receptor: In Silico and In Vitro Studies

2021 ◽  
pp. 105145
Author(s):  
Relja Suručić ◽  
Maja Travar ◽  
Miroslav Petković ◽  
BiljanaTubić ◽  
Miloš P. Stojiljković ◽  
...  
Keyword(s):  
In Silico ◽  
In Vitro Studies ◽  
Pomegranate Peel ◽  
Binding Ability ◽  
Pomegranate Peel Extract ◽  
Peel Extract

scholarly journals New nitric oxide-releasing indomethacin derivatives with 1,3-thiazolidine-4-one scaffold: Design, synthesis, in silico and in vitro studies

2021 ◽  
Vol 139 ◽  
pp. 111678
Author(s):  
Alexandru Sava ◽  
Frederic Buron ◽  
Sylvain Routier ◽  
Alina Panainte ◽  
Nela Bibire ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
In Silico ◽  
In Vitro Studies ◽  
Scaffold Design ◽  
Design Synthesis ◽  
Nitric Oxide Releasing

In silico and in vitro studies of isolated constituents from Callistemon citrinus leaves: Anti-microbial potential and inhibition of iNOS activity

2021 ◽  
Vol 186 ◽  
pp. 112745
Author(s):  
Ereny M. Abdelmalek ◽  
Fazila Zulfiqar ◽  
Mohamed A. Albadry ◽  
Shabana I. Khan ◽  
Kumudini M. Meepagala ◽  
...  
Keyword(s):  
In Silico ◽  
In Vitro Studies ◽  
Inos Activity ◽  
Microbial Potential

scholarly journals In Vitro and In Vivo Antibacterial Activities of DW-224a, a New Fluoronaphthyridone

2006 ◽  
Vol 50 (6) ◽  
pp. 2261-2264 ◽  
Author(s):  
Hee-Soo Park ◽  
Hyun-Joo Kim ◽  
Min-Jung Seol ◽  
Dong-Rack Choi ◽  
Eung-Chil Choi ◽  
...  
Keyword(s):  
Antibacterial Activities ◽  
The Other ◽  
Vitro Activity ◽  
Gram Negative Bacteria ◽  
In Vitro Activity ◽  
Gram Positive ◽  
Gram Negative ◽  
Gram Positive Bacteria

ABSTRACT DW-224a showed the most potent in vitro activity among the quinolone compounds tested against clinical isolates of gram-positive bacteria. Against gram-negative bacteria, DW-224a was slightly less active than the other fluoroquinolones. The in vivo activities of DW-224a against gram-positive bacteria were more potent than those of other quinolones.

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