Molecular Docking, Pharmacokinetic, and DFT Calculation of Naproxen and its Degradants

Moniruzzaman, Md.; Hoque, Mohammed Jabedul; Ahsan, Amrin; Hossain, Belayet; Torres, D; Fortün, Jesús; Bergas, A; Laporte, J; C, Garcia Vidal; Mancho, N; Carratalà, J

doi:10.26717/bjstr.2018.09.001852

Cited by 6 publications

(2 citation statements)

References 28 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Finally, the hardness (η), chemical potential (μ), and softness (S) of the lowest in the energy conformers were calculated from the energies of frontier HOMOs and LUMOs [ 15 , 16 ]. The following equations are used: η = ((LUMO) − ε(HOMO))/2;μ = (ε(LUMO) + ε(HOMO))/2; S = 1/η.…”

Section: Resultsmentioning

confidence: 99%

Conformational Properties and Putative Bioactive Targets for Novel Thiosemicarbazone Derivatives

et al. 2022

View full text Add to dashboard Cite

The structure assignment and conformational analysis of the thiosemicarbazones, DKI21 and DKI24, were performed through homonuclear and heteronuclear 2D Nuclear Magnetic Resonance (NMR) spectroscopy (2D-COSY, 2D-NOESY, 2D-ROESY, 2D-HSQC, and 2D-HMBC) and quantum mechanics (QM) calculations, using Functional Density Theory (DFT). In addition, utilizing a combination of 2D-NOESY and 2D-ROESY spectra an exo structure was established for both of the analogs. This experimental results were confirmed by theoretical mechanistic studies, as the lowest minima conformations derived through DFT calculations were compatible with the spatial correlations observed in the 2D-NOESY and 2D-ROESY spectra. Finally, molecular binding experiments were performed to detect the potential targets for DKI21 and DKI24, derived from SwissAdme. In silico molecular binding experiments showed favorable binding energy values for the most of the enzymes studied. The ADMET calculations, using the preADMET and pKCSm software, showed that the two molecules appear as possible drug leads.

show abstract

Section: Resultsmentioning

confidence: 99%

Conformational Properties and Putative Bioactive Targets for Novel Thiosemicarbazone Derivatives

et al. 2022

View full text Add to dashboard Cite

show abstract

“…The crystal structures of nucleosidase (MTAN) enzymes of Aeromonas hydrophila (5b7n) (Resolution: 1.4 Å) were retrieved from the RCSB Protein Data Bank ( ) (accessed on 14 July 2022) [ 36 ] using the protein preparation wizard of Pymol version 1.1.0 to prepare the modeled protein for docking analysis by removing the water molecules. The prepared file was then converted into the pdbqt format using Open Babel [ 37 ].…”

Section: Methodsmentioning

confidence: 99%

Klebsiella pneumoniae Volatile Organic Compounds (VOCs) Protect Artemia salina from Fish Pathogen Aeromonas sp.: A Combined In Vitro, In Vivo, and In Silico Approach

et al. 2023

View full text Add to dashboard Cite

Antibiotic resistance is an alarming threat all over the world, and the biofilm formation efficacy of bacteria is making the situation worse. The antagonistic efficacy of Klebsiella pneumoniae against one of the known fish pathogens, Aeromonas sp., is examined in this study. Moreover, Aeromonas sp.’s biofilm formation ability and in vivo pathogenicity on Artemia salina are also justified here. Firstly, six selected bacterial strains were used to obtain antimicrobial compounds against this pathogenic strain. Among those, Klebsiella pneumoniae, another pathogenic bacterium, surprisingly demonstrated remarkable antagonistic activity against Aeromonas sp. in both in vitro and in vivo assays. The biofilm distrusting potentiality of Klebsiella pneumoniae’s cell-free supernatants (CFSs) was likewise found to be around 56%. Furthermore, the volatile compounds of Klebsiella pneumoniae were identified by GC-MS in order to explore compounds with antibacterial efficacy against Aeromonas sp. through an in silico study, where 5′-methylthioadenosine/S-adenosylhomocysteine nucleosidase (MTAN) (PDB: 5B7P) was chosen as a target protein for its unique characteristics and pathogenicity. Several volatile compounds, such as oxime- methoxy-phenyl-, fluoren-9-ol, 3,6-dimethoxy-9-(2-phenylethynyl)-, and 2H-indol-2-one, 1,3-dihydro- showed a strong binding affinity, with free energy of −6.7, −7.1, and −6.4 Kcal/mol, respectively, in complexes with the protein MTAN. Moreover, the root-mean-square deviation, solvent-accessible surface area, radius of gyration, root-mean-square fluctuations, and hydrogen bonds were used to ensure the binding stability of the docked complexes in the atomistic simulation. Thus, Klebsiella pneumoniae and its potential compounds can be employed as an alternative to antibiotics for aquaculture, demonstrating their effectiveness in suppressing Aeromonas sp.

show abstract

Synthesis and experimental/theoretical evaluation of β-CD/MTX nanostructure for use in targeted drug delivery systems

2022

View full text Add to dashboard Cite

Molecular Docking, Pharmacokinetic, and DFT Calculation of Naproxen and its Degradants

Cited by 6 publications

References 28 publications

Conformational Properties and Putative Bioactive Targets for Novel Thiosemicarbazone Derivatives

Conformational Properties and Putative Bioactive Targets for Novel Thiosemicarbazone Derivatives

Klebsiella pneumoniae Volatile Organic Compounds (VOCs) Protect Artemia salina from Fish Pathogen Aeromonas sp.: A Combined In Vitro, In Vivo, and In Silico Approach

Synthesis and experimental/theoretical evaluation of β-CD/MTX nanostructure for use in targeted drug delivery systems

Contact Info

Product

Resources

About