scholarly journals Synthesis, antimicrobial evaluation and in silico studies of novel 3,4-disubstituted pyrrolidinesulfonamides

2019 ◽  
pp. 28-40
Author(s):  
Badampudi Santosh Kumar ◽  
Gudhi Madhu ◽  
Lk Ravindranath
Keyword(s):  
Antimicrobial Activity ◽  
Active Site ◽  
In Silico ◽  
Glucosidase Inhibitors ◽  
Docking Method ◽  
In Silico Studies ◽  
Antimicrobial Evaluation ◽  
Antibacterial And Antifungal ◽  
Free Energy Of Binding

3,4-Disubstituted pyrrolidinesulfonamides were synthesized and screened for their antimicrobial activity. Title compounds were established as potent antibacterial and antifungal agents. Noteworthy antimicrobial activity was found for the title compounds against the tested microorganisms. They exhibit comparable results with standard drugs. Besides the in vitro antimicrobial activity, the synthesized compounds were evaluated for their in silico inhibitory activity on active site of β-glucosidase enzyme. In silico studies were done by GOLD docking method against β-glucosidase 3VKK (PDB Id). In silico studies were conducted to evaluate the ability of synthesized compounds to inhibit the β-glucosidase enzyme. The results revealed that 3,4-disubstitutedpyrrolidinesulfonamides are the potent β-glucosidase inhibitors by binding at the active site. A sensible inhibition against β-glucosidases was observed for the compound with 13,4-oxadizole ring has higher β-glucosidase inhibition activity than the other compounds. The free energy of binding and inhibition constant (Ki) of the docked compounds were evaluated and presented.

scholarly journals Synthesis, In Silico and In Vitro Evaluation of Antimicrobial and Toxicity Features of New 4-[(4-Chlorophenyl)sulfonyl]benzoic Acid Derivatives

Molecules ◽  
2021 ◽  
Vol 26 (16) ◽  
pp. 5107
Author(s):  
Theodora-Venera Apostol ◽  
Mariana Carmen Chifiriuc ◽  
Constantin Draghici ◽  
Laura-Ileana Socea ◽  
Luminita Gabriela Marutescu ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
In Silico ◽  
Chemical Characterization ◽  
Phenyl Group ◽  
Bacterial Strains ◽  
Benzoic Acid Derivatives ◽  
Physico Chemical ◽  
In Silico Studies ◽  
New Compounds

The multi-step synthesis, physico-chemical characterization, and biological activity of novel valine-derived compounds, i.e., N-acyl-α-amino acids, 1,3-oxazol-5(4H)-ones, N-acyl-α-amino ketones, and 1,3-oxazoles derivatives, bearing a 4-[(4-chlorophenyl)sulfonyl]phenyl moiety are reported here. The structures of the newly synthesized compounds were confirmed by spectral (UV-Vis, FT-IR, MS, 1H- and 13C-NMR) data and elemental analysis results, and their purity was determined by RP-HPLC. The new compounds were assessed for their antimicrobial activity and toxicity to aquatic crustacean Daphnia magna. Also, in silico studies regarding their potential mechanism of action and toxicity were performed. The antimicrobial evaluation revealed that the 2-{4-[(4-chlorophenyl)sulfonyl]benzamido}-3-methylbutanoic acid and the corresponding 1,3-oxazol-5(4H)-one exhibited antimicrobial activity against Gram-positive bacterial strains and the new 1,3-oxazole containing a phenyl group at 5-position against the C. albicans strain.

Synthesis, in vitro, and in silico studies of newly functionalized quinazolinone analogs for the identification of potent α-glucosidase inhibitors

2021 ◽  
Author(s):  
Hayat Wali ◽  
Ayaz Anwar ◽  
Shahbaz Shamim ◽  
Khalid Mohammed Khan ◽  
Mohammad Mahdavi ◽  
...  
Keyword(s):  
In Silico ◽  
Glucosidase Inhibitors ◽  
In Silico Studies

Design, synthesis, in vitro, and in silico studies of novel diarylimidazole-1,2,3-triazole hybrids as potent α-glucosidase inhibitors

2019 ◽  
Vol 27 (23) ◽  
pp. 115148 ◽  
Author(s):  
Mina Saeedi ◽  
Maryam Mohammadi-Khanaposhtani ◽  
Mohammad Sadegh Asgari ◽  
Nafiseh Eghbalnejad ◽  
Somaye Imanparast ◽  
...  
Keyword(s):  
In Silico ◽  
Design Synthesis ◽  
Glucosidase Inhibitors ◽  
In Silico Studies

Synthesis of Chalcones as Potential α ‐Glucosidase Inhibitors, In‐Vitro and In‐Silico Studies

2021 ◽  
Vol 6 (37) ◽  
pp. 9933-9940
Author(s):  
Asma Mukhtar ◽  
Shazia Shah ◽  
Kanwal ◽  
Khalid Mohammed Khan ◽  
Shahid Ullah Khan ◽  
...  
Keyword(s):  
In Silico ◽  
Glucosidase Inhibitors ◽  
In Silico Studies

Antimicrobial activity of aroylhydrazone-based oxido vanadium(v) complexes: in vitro and in silico studies

2016 ◽  
Vol 40 (3) ◽  
pp. 2401-2412 ◽  
Author(s):  
S. Yousef Ebrahimipour ◽  
Iran Sheikhshoaie ◽  
Jim Simpson ◽  
Hadi Ebrahimnejad ◽  
Michal Dusek ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
In Silico ◽  
In Silico Studies

A series of oxido vanadium(v) complexes have been synthesized and evaluated from the point of experimental and theoretical antimicrobial activity.

Dihydropyridines as potential α-amylase and α-glucosidase inhibitors: Synthesis, in vitro and in silico studies

2020 ◽  
Vol 96 ◽  
pp. 103581 ◽  
Author(s):  
Hina Yousuf ◽  
Shahbaz Shamim ◽  
Khalid Mohammed Khan ◽  
Sridevi Chigurupati ◽  
Kanwal ◽  
...  
Keyword(s):  
In Silico ◽  
Glucosidase Inhibitors ◽  
In Silico Studies

scholarly journals Solvent-Free Synthesis, In Vitro and In Silico Studies of Novel Potential 1,3,4-Thiadiazole-Based Molecules against Microbial Pathogens

Molecules ◽  
2022 ◽  
Vol 27 (2) ◽  
pp. 342
Author(s):  
Ihsan A. Shehadi ◽  
Mohamad T. T. Abdelrahman ◽  
Mohamed Abdelraof ◽  
Huda R. M. Rashdan
Keyword(s):  
Antimicrobial Activity ◽  
In Silico ◽  
Docking Study ◽  
Antimicrobial Activities ◽  
Trna Synthetase ◽  
Microbial Pathogens ◽  
Molecular Docking Study ◽  
Chemical Structures ◽  
In Silico Studies

A new series of 1,3,4-thiadiazoles was synthesized by the reaction of methyl 2-(4-hydroxy-3-methoxybenzylidene) hydrazine-1-carbodithioate (2) with selected derivatives of hydrazonoyl halide by grinding method at room temperature. The chemical structures of the newly synthesized derivatives were resolved from correct spectral and microanalytical data. Moreover, all synthesized compounds were screened for their antimicrobial activities using Escherichia coli, Pseudomonas aeruginosa, Proteus vulgaris, Bacillus subtilis, Staphylococcus aureus, and Candida albicans. However, compounds 3 and 5 showed significant antimicrobial activity against all tested microorganisms. The other prepared compounds exhibited either only antimicrobial activity against Gram-positive bacteria like compounds 4 and 6, or only antifungal activity like compound 7. A molecular docking study of the compounds was performed against two important microbial enzymes: tyrosyl-tRNA synthetase (TyrRS ) and N-myristoyl transferase (Nmt). The tested compounds showed variety in binding poses and interactions. However, compound 3 showed the best interactions in terms of number of hydrogen bonds, and the lowest affinity binding energy (–8.4 and –9.1 kcal/mol, respectively). From the in vitro and in silico studies, compound 3 is a good candidate for the next steps of the drug development process as an antimicrobial drug.

Young apple polyphenols as natural α-glucosidase inhibitors: In vitro and in silico studies

2020 ◽  
Vol 96 ◽  
pp. 103625 ◽  
Author(s):  
Tian Gong ◽  
Xi Yang ◽  
Fangting Bai ◽  
Dan Li ◽  
Ting Zhao ◽  
...  
Keyword(s):  
In Silico ◽  
Glucosidase Inhibitors ◽  
In Silico Studies ◽  
Young Apple
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