Molecular Properties Prediction, Docking Studies, and Antimicrobial Screening of 1,3,4-Thiadiazole and s-Triazole Derivatives

2014 ◽  
Vol 10 (1) ◽  
pp. 3-14 ◽  
Author(s):  
Agata Siwek ◽  
Tomasz Plech ◽  
Joanna Stefanska ◽  
Pawel Staczek ◽  
Aleksandra Strzelczyk
Keyword(s):  
Docking Studies ◽  
Molecular Properties ◽  
Antimicrobial Screening ◽  
Triazole Derivatives ◽  
Molecular Properties Prediction

scholarly journals Novel Organo Phosphonate-1,2,3 Triazole Derivatives: Molecular Properties Prediction

2020 ◽  
pp. 1-7
Author(s):  
Jhonsee Rani Telu ◽  
Naveen Kuntala ◽  
Jaya Shree Anireddy ◽  
Sarbani Pal
Keyword(s):  
Antibacterial Activity ◽  
Drug Discovery ◽  
Molecular Properties ◽  
Drug Discovery And Development ◽  
Triazole Derivatives ◽  
Lipinski’S Rule ◽  
Development Processes ◽  
Molecular Properties Prediction

In the present scenario drug discovery and development processes are expensive and time consuming. To resolve this, we utilised the Lipinski’s rule (Ro5) methodology, which appears to be useful in defining drugability. In the present investigation, we reported the synthesis and evolution of antibacterial activity of title compounds and according to Rule of 5 series, twenty novel ((R)-dimethyl (hydroxy(4-((1-(2-nitrophenyl)-1H-1,2,3-triazol-4-yl)methoxy)phenyl)methyl)phosphonate-1,2,3-triazole derivatives were subjected to molecular properties prediction, drug likeness by Molinspiration (Molinspiration, 2020) and Molsoft (Molsoft, 2020)  software.

scholarly journals Synthesis, Molecular Properties Prediction, and Anti-staphylococcal Activity of N-Acylhydrazones and New 1,3,4-Oxadiazole Derivatives

Molecules ◽  
2012 ◽  
Vol 17 (5) ◽  
pp. 5095-5107 ◽  
Author(s):  
Cledualdo Soares de Oliveira ◽  
Bruno Freitas Lira ◽  
Vivyanne dos Santos Falcão-Silva ◽  
Jose Pinto Siqueira-Junior ◽  
Jose Maria Barbosa-Filho ◽  
...  
Keyword(s):  
Molecular Properties ◽  
Oxadiazole Derivatives ◽  
Molecular Properties Prediction

scholarly journals (Phenylamino)pyrimidine-1,2,3-triazole derivatives as analogs of imatinib: searching for novel compounds against chronic myeloid leukemia

2021 ◽  
Vol 17 ◽  
pp. 2260-2269
Author(s):  
Luiz Claudio Ferreira Pimentel ◽  
Lucas Villas Boas Hoelz ◽  
Henayle Fernandes Canzian ◽  
Frederico Silva Castelo Branco ◽  
Andressa Paula de Oliveira ◽  
...  
Keyword(s):  
Chronic Myeloid Leukemia ◽  
Tyrosine Kinase ◽  
Myeloid Leukemia ◽  
Kinase Inhibitors ◽  
Competitive Inhibition ◽  
Leukemia Cell ◽  
Docking Studies ◽  
Leukemia Cell Line ◽  
Inhibition Mechanism ◽  
Triazole Derivatives

The enzyme tyrosine kinase BCR-Abl-1 is the main molecular target in the treatment of chronic myeloid leukemia and can be competitively inhibited by tyrosine kinase inhibitors such as imatinib. New potential competitive inhibitors were synthesized using the (phenylamino)pyrimidine-pyridine (PAPP) group as a pharmacophoric fragment, and these compounds were biologically evaluated. The synthesis of twelve new compounds was performed in three steps and assisted by microwave irradiation in a 1,3-dipolar cycloaddition to obtain 1,2,3-triazole derivatives substituted on carbon C-4 of the triazole nucleus. All compounds were evaluated for their inhibitory activities against a chronic myeloid leukemia cell line (K562) that expresses the enzyme tyrosine kinase BCR-Abl-1 and against healthy cells (WSS-1) to observe their selectivity. Three compounds showed promising results, with IC50 values between 1.0 and 7.3 μM, and were subjected to molecular docking studies. The results suggest that such compounds can interact at the same binding site as imatinib, probably sharing a competitive inhibition mechanism. One compound showed the greatest interaction affinity for BCR-Abl-1 in the docking studies.

scholarly journals Alpha-Amylase Inhibitory Effect and Docking Studies of Some New Curcumin-Triazole Derivatives

2019 ◽  
Vol 3 (11) ◽  
pp. 124-129
Author(s):  
Eman Elattar ◽  
Amal A Galala ◽  
Hassan -Elrady A Saad ◽  
Farid A Badria
Keyword(s):  
Inhibitory Effect ◽  
Docking Studies ◽  
Alpha Amylase ◽  
Triazole Derivatives

IN SILICO CHARACTERIZATION, MOLECULAR DOCKING, AND IN VITRO EVALUATION OF TRIAZOLE DERIVATIVES AS POTENTIAL ANTICANCER AGENTS

2021 ◽  
pp. 22-28
Author(s):  
HARSHITHA T ◽  
VINAY KUMAR T ◽  
VINEETHA T
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Anticancer Agents ◽  
In Silico ◽  
Docking Studies ◽  
Pharmacokinetic Parameters ◽  
Pancreatic Cell ◽  
Triazole Derivatives ◽  
Wet Lab

Objective: The objective of the study was to perform in silico molecular docking and in vitro anticancer studies of proposed 1,2,4-triazole derivatives for the determination of their anticancer activity. Methods: A series of 10 triazole compounds with different substituents were drawn in ACD Lab ChemSketch software. Molecular and biological properties were identified using Molinspiration software. The compounds that obeyed Lipinski rule of five are subjected for pharmacokinetic parameters prediction and docking analysis. SwissDock ADME software is used for the prediction of absorption, distribution, metabolism, and elimination. Then, the compounds are docked with target enzymes in Chimera software 1.14 version. The molecular docking studies revealed favorable molecular interactions and binding energies. The compounds that showed good docking results were synthesized through wet lab synthesis and further preceded for in vitro anticancer studies. Results: Three compounds are selected for wet lab synthesis due to their good docking results compared to other compounds. The synthesized compounds are subjected to different in vitro anticancer studies and found to be having potential anticancer activity. Conclusion: The pharmacokinetic and docking studies conclude that the triazole compounds have potential as anticancer agents. The in vitro anticancer studies revealed that the triazole derivatives are having high potency of anticancer activity against pancreatic cell lines.

Design, Synthesis, and Molecular Docking Studies of Pyrazine Containing 1,2,3-Triazole Derivatives

2016 ◽  
Vol 54 (2) ◽  
pp. 1492-1505
Author(s):  
Radhakrishnam Raju Ruddarraju ◽  
Adharvana Chari Murugulla ◽  
Ravindar Kotla ◽  
Muni Chandra Babu Tirumalasetty ◽  
Rajendra Wudayagiri ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Design Synthesis ◽  
Triazole Derivatives ◽  
Molecular Docking Studies
Sign in / Sign up

Export Citation Format

Share Document