Bactericidal and antibiotic-modulation activities of methanol crude extracts of Ligustrum lucidum and Lobelia inflata against MRSA phenotypes: Molecular docking studies of some isolated compounds from both plants against DNA gyrase A

2020 ◽  
Vol 130 ◽  
pp. 54-63
Author(s):  
Blessing O.M. Oyedemi ◽  
Sunday O. Oyedemi ◽  
Shasank S. Swain ◽  
Jose M. Prieto ◽  
Paul Stapleton
2013 ◽  
Vol 10 (10) ◽  
pp. 967-976 ◽  
Author(s):  
Doddaga Srinivasulu ◽  
Muttana Vijaya Bhaskara Reddy ◽  
Donka Rajasekhar ◽  
Meriga Balaji ◽  
Chamarthi Nagaraju

2021 ◽  
Vol 21 (1) ◽  
Author(s):  
Mater H. Mahnashi ◽  
Yahya S. Alqahtani ◽  
Ali O. Alqarni ◽  
Bandar A. Alyami ◽  
Muhammad Saeed Jan ◽  
...  

Abstract Background Diabetes mellitus is a common disease effecting the lifestyles of majority world population. In this research work, we have embarked the potential role of crude extracts and isolated compounds of Notholirion thomsonianum for the management diabetes mellitus. Methods The crude extracts of N. thomsonianum were initially evaluated for α-glucosidase, α-amylase and antioxidant activities. The compounds were isolated from the activity based potent solvent fraction. The structures of isolated compounds were confirmed with NMR and MS analyses. The isolated compounds were tested for α-glucosidase, α-amylase, protein tyrosine phosphatase 1B (PTP1B) and DPPH activities. The molecular docking studies were carried out to find the binding interactions of isolated compounds for α-glucosidase, α-amylase and PTP1B. Results Initially, we screened out crude extracts and subfractions of N. thomsonianum against different in-vitro targets. Among all, Nt.EtAc was observed a potent fraction among all giving IC50 values of 67, 70, < 0.1, 89 and 16 μg/mL against α-glucosidase, α-amylase, DPPH, ABTS and H2O2 respectively. Three compounds (Nt01, Nt02 and Nt03) were isolated from Nt.EtAc of N. thomsonianum. The isolated compounds Nt01, Nt02 and Nt03 exhibited IC50 values of 58.93, 114.93 and 19.54 μM against α-glucosidase, while 56.25, 96.54 and 24.39 μM against α-amylase respectively. Comparatively, the standard acarbose observed IC50 values were 10.60 and 12.71 μM against α-glucosidase, α-amylase respectively. In PTP1B assay, the compounds Nt01, Nt02 and Nt03 demonstrated IC50 values of 12.96, 36.22 and 3.57 μM in comparison to the standard ursolic acid (IC50 of 3.63 μM). The isolated compounds also gave overwhelming results in DPPH assay. Molecular docking based binding interactions for α-glucosidase, α-amylase and PTP1B were also encouraging. Conclusions In the light of current results, it is obvious that N. thomsonianum is potential medicinal plant for the treatment of hyperglycemia. Overall, Nt.EtAc was dominant fraction in all in-vitro activities. Three compounds Nt01, Nt02 and Nt03 were isolated from ethyl acetate fraction. The Nt03 specifically was most potent in all in-vitro assays. The molecular docking studies supported our in-vitro results. It is concluded that N. thomsonianum is a rich source of bioactive antidiabetic compounds which can be further extended to in-vivo based experiments.


Author(s):  
Touhami Lanez ◽  
Elhafnaoui Lanez

In the present study, the interaction of the protein structure of Escherichia coli DNA Gyrase-A (EcGyr-A) extracted from protein data bank (PDB Code: 1AB4) with ligands N-ferrocenylmethyl-2-nitroaniline (2FMNA), N-ferrocenylmethyl-3-nitroaniline (3FMNA) and N-ferrocenylmethyl-4-nitroaniline (4FMNA) were investigated by performing docking studies using the Molegro Virtual Docker (MVD) software. The results obtained showed that the best poses which is derived from MolDock score for Escherichia coli DNA Gyrase-A were respectively equal to-92.0111, -96.0866 and-95.6808 with reranking score equal to-40.9575, -73.4476 and-73.6423. Calculations revealed that 3FMNA react strongly with EcGyr-A followed by 4-FMNA and 2-FMNA.


2014 ◽  
Vol 54 ◽  
pp. 31-37 ◽  
Author(s):  
Muhammad Imran Abdullah ◽  
Asif Mahmood ◽  
Murtaza Madni ◽  
Sara Masood ◽  
Muhammad Kashif

Antibiotics ◽  
2022 ◽  
Vol 11 (1) ◽  
pp. 53
Author(s):  
Neveen M. Saleh ◽  
Yasmine S. Moemen ◽  
Sara H. Mohamed ◽  
Ghady Fathy ◽  
Abdullah A. S. Ahmed ◽  
...  

DNA gyrase and topoisomerase IV are proven to be validated targets in the design of novel antibacterial drugs. In this study, we report the antibacterial evaluation and molecular docking studies of previously synthesized two series of cyclic diphenylphosphonates (1a–e and 2a–e) as DNA gyrase inhibitors. The synthesized compounds were screened for their activity (antibacterial and DNA gyrase inhibition) against ciprofloxacin-resistant E.coli and Klebsiella pneumoniae clinical isolates having mutations (deletion and substitution) in QRDR region of DNA gyrase. The target compound (2a) that exhibited the most potent activity against ciprofloxacin Gram-negative clinical isolates was selected to screen its inhibitory activity against DNA gyrase displayed IC50 of 12.03 µM. In addition, a docking study was performed with inhibitor (2a), to illustrate its binding mode in the active site of DNA gyrase and the results were compatible with the observed inhibitory potency. Furthermore, the docking study revealed that the binding of inhibitor (2a) to DNA gyrase is mediated and modulated by divalent Mg2+ at good binding energy (–9.08 Kcal/mol). Moreover, structure-activity relationships (SARs) demonstrated that the combination of hydrazinyl moiety in conjunction with the cyclic diphenylphosphonate based scaffold resulted in an optimized molecule that inhibited the bacterial DNA gyrase by its detectable effect in vitro on gyrase-catalyzed DNA supercoiling activity.


2019 ◽  
Vol 93 ◽  
pp. 103373 ◽  
Author(s):  
Iman A.Y. Ghannam ◽  
Eman A. Abd El-Meguid ◽  
Islam H. Ali ◽  
Donia H. Sheir ◽  
Ahmed M. El Kerdawy

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