scholarly journals PP102—Molecular docking research & in-vitro analysis of novel natural and synthetic PTP 1B inhibitors as potential therapeutic target for diabetes mellitus

2013 ◽  
Vol 35 (8) ◽  
pp. e48
Author(s):  
D. Ahmed
Keyword(s):  
Diabetes Mellitus ◽  
Molecular Docking ◽  
Therapeutic Target ◽  
Potential Therapeutic Target ◽  
Vitro Analysis ◽  
Ptp 1B ◽  
In Vitro Analysis ◽  
Natural And Synthetic

In silico Repurposing of Anticancer Drug (5-Fluorouracil) as an Antibacterial Agent against Klebsiella pneumoniae

2021 ◽  
Vol 18 ◽  
Author(s):  
Amey Sharma ◽  
Apoorva Rana ◽  
Lakshya Mangtani ◽  
Aakanksha Kalra ◽  
Ravi Ranjan Kumar Niraj
Keyword(s):  
Molecular Docking ◽  
Klebsiella Pneumoniae ◽  
Thymidylate Synthase ◽  
In Silico ◽  
Homology Modelling ◽  
Klebsiella Pneumonia ◽  
Drug Resistant ◽  
Vitro Analysis ◽  
In Vitro Analysis

Background: Infections caused by drug resistant microorganisms have been increasing worldwide thereby being one of the major causes of morbidity in the 21st century. Klebsiella pneumoniae is one such bacteria causing lung inflammation, lung injury and death. Emergence of hyper-virulent and drug resistant species such as ESBL and CRKP has made this microbe a serious and urgent threat. The pace of emergence of these species is outgrowing the development of novel drug and vaccine candidates thereby focusing on drug repurposing approach. Objective: 1. Homology Modelling of Thymidylate Synthase. 2. Verification of Modelled Structure. 3. Molecular Docking. 4. Molecular Dynamic Simulation of Docked Complex. 5. In vitro analysis of 5-FU activity against Klebsiella pneumonia. Method: The 3-D structure of Thymidylate Synthase was predicted using Swiss-Model server and validated by in silico approaches. - Determination protein-protein interactions using STRING database. - Molecular docking. - MD simulations of 5-FU with predicted structure of thymidylate synthase. - In vitro antimicrobial drug sensitivity assay at different concentrations. Result: Hydrogen bond was observed in Molecular Docking - Protein-ligand complex remains stable during simulation. - 5-FU shows antimicrobial activity against Klebsiella pneumonia during In vitro study. Conclusion: Both In silico as well as in vitro analysis have indicated that 5-FU can potentially be developed as an antimicrobial agent towards Klebsiella pneumonia

scholarly journals Effect of Polyphenols From Campomanesia adamantium on Platelet Aggregation and Inhibition of Cyclooxygenases: Molecular Docking and in Vitro Analysis

2018 ◽  
Vol 9 ◽  
Author(s):  
Caroline H. Lescano ◽  
Fernando Freitas de Lima ◽  
Camila B. Mendes-Silvério ◽  
Alberto F. O. Justo ◽  
Débora da Silva Baldivia ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Platelet Aggregation ◽  
Vitro Analysis ◽  
In Vitro Analysis

Characterization and phytoconstituents of Petroselinum crispum (Mill) and Coriandrum sativum (Linn) and their impacts on inflammation—An in vitro analysis against human adenocarcinoma cells with molecular docking

2022 ◽  
Vol 146 ◽  
pp. 776-788
Author(s):  
Sangeetha Thangavelu ◽  
Balamuralikrishnan Balasubramanian ◽  
Sampathkumar Palanisamy ◽  
Velayuthaprabhu Shanmugam ◽  
Senthilkumar Natchiappan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Coriandrum Sativum ◽  
Petroselinum Crispum ◽  
Adenocarcinoma Cells ◽  
Vitro Analysis ◽  
In Vitro Analysis

scholarly journals In-vitro analysis of selective nutraceuticals binding to human transcription factors through computer aided molecular docking predictions

2016 ◽  
Vol 12 (07) ◽  
pp. 354-358 ◽  
Author(s):  
Mohammad Teimouri ◽  
◽  
Muhammad Junaid ◽  
Shoaib Saleem ◽  
Abbas Khan ◽  
...  
Keyword(s):  
Transcription Factors ◽  
Molecular Docking ◽  
Computer Aided ◽  
Vitro Analysis ◽  
In Vitro Analysis

scholarly journals Virtual Screening of Adenylate Kinase 3 Inhibitors Employing Pharmacophoric Model, Molecular Docking, and Molecular Dynamics Simulations as Potential Therapeutic Target in Chronic Lymphocytic Leukemia

2021 ◽  
Vol 1 (1) ◽  
pp. 60-79
Author(s):  
Bárbara Lima Fonseca Barbosa ◽  
Tulio Resende Freitas ◽  
Michell de Oliveira Almeida ◽  
Sérgio Schusterschitz da Silva Araújo ◽  
Ana Clara Andrade ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Chronic Lymphocytic Leukemia ◽  
Therapeutic Target ◽  
Adenylate Kinase ◽  
Pharmacophore Model ◽  
In Vitro Models ◽  
Lymphocytic Leukemia ◽  
Potential Therapeutic Target ◽  
Docking Simulations

Adenylate kinase 3 (AK3) is an enzyme located in the mitochondrial matrix involved in purine homeostasis. This protein has been considered a potential therapeutic target in chronic lymphocytic leukemia (CLL), because the silencing of the AK3 gene has inhibited cell growth in CLL in vitro models. This study aimed to design potential AK3 inhibitors by applying molecular modeling techniques. Through the mapping of AK3 binding sites, essential interaction fields for pharmacophore design were identified. Online libraries were virtually screened by using a pharmacophore model, and 6891 compounds exhibited the functional groups for interaction with the target. These compounds underwent molecular docking simulations through Surflex and GOLD programs. After visual inspection, we selected 13 compounds for pharmacokinetic properties toxicology prediction via admetSAR and Protox web servers. Finally, six compounds were chosen for further analysis.

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