3D-QSAR and molecular modeling studies on 2,3-dideoxy hexenopyranosid-4-uloses as anti-tubercular agents targeting alpha-mannosidase

Shah, Priyanka; Saquib, Mohammad; Sharma, Smriti; Husain, Irfan; Sharma, Sandeep; Singh, Vinayak; Srivastava, Ranjana; Shaw, Arun K.; Siddiqi, Mohammad Imran

doi:10.1016/j.bioorg.2015.02.001

Cited by 6 publications

(2 citation statements)

References 35 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…General scheme of virtual screening used in this research. A virtual screening was performed taking into account the biological activity prediction model developed in the software KNIME Analytics Platform 3.6 [ 8 ] using the classifier "Random Forest" [ 9 ] and the predictor "Weka predictor 3.7" [ 10 ]. The active molecules were imported into the OSIRIS DataWarrior 4.7.3 [ 11 ] software to estimate the risks of cytotoxicity based on four parameters: mutagenicity, carcinogenicity, skin irritability and effect on the reproductive system.…”

Section: Methodsmentioning

confidence: 99%

PROPOSITION IN SILICO OF BENZOIC ANALOGS AGAINST Staphylococcus aureus

Monteiro

Viana

Barros

et al. 2018

Proceedings of MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th Edition

View full text Add to dashboard Cite

The microorganism Staphylococcus aureus is a gram-positive spherical bacteria present in the healthy human body, commonly found in the nostrils and skin. It is responsible for a number of infections such as inflammation in the follicles, contribution to the onset of acne, inflammation in the meninges, cardiovascular inflammation, lung inflammation and others. This work aims to propose new benzoic in silico bioactives to combat Staphylococcus aureus. To a prediction model of biological activity developed in the KNIME Analytics Platform 3.6, where the molecules that showed activity in the model were imported into OSIRIS DataWarrior 4.7.3 to predict the risks of cytotoxicity, the calculation of the absorption rate (% ABS). For the molecules approved by the virtual screening already commented, the calculation of the energies of interaction between receptor and binder by molecular docking and the analysis of the interactions with the residues of amino acids were carried out, comparing with the interactions of the drugs used as control in this research. As conclusion of this work it was possible to propose bioactive molecules against S. aureus based on the obtained computational data.

show abstract

Section: Methodsmentioning

confidence: 99%

PROPOSITION IN SILICO OF BENZOIC ANALOGS AGAINST Staphylococcus aureus

Monteiro

Viana

Barros

et al. 2018

Proceedings of MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th Edition

View full text Add to dashboard Cite

show abstract

“…An example using both ligand-based and structure-based strategies was demonstrated in the design of 2,3-dideoxy hex-2-enopyranosid-4-uloses based anti-tubercular molecules. 97…”

Section: Current Scientific Approaches Based On Animal Alternatives Imentioning

confidence: 99%

The Implementation of the Three Rs in Regulatory Toxicity and Biosafety Assessment: The Indian Perspective

Pant

2020

Altern Lab Anim

View full text Add to dashboard Cite

Animal models have long served as a basis for scientific experimentation, biomedical research, drug development and testing, disease modelling and toxicity studies, as they are widely thought to provide meaningful, human-relevant predictions. However, many of these systems are resource intensive and time-consuming, have low predictive value and are associated with great social and ethical dilemmas. Often drugs appear to be effective and safe in these classical animal models, but later prove to be ineffective and/or unsafe in clinical trials. These issues have paved the way for a paradigm shift from the use of in vivo approaches, toward the ‘science of alternatives’. This has fuelled several research and regulatory initiatives, including the ban on the testing of cosmetics on animals. The new paradigm has been shifted toward increasing the relevance of the models for human predictivity and translational efficacy, and this has resulted in the recent development of many new methodologies, from 3-D bio-organoids to bioengineered ‘human-on-a-chip’ models. These improvements have the potential to significantly advance medical research globally. This paper offers a stance on the existing strategies and practices that utilise alternatives to animals, and outlines progress on the incorporation of these models into basic and applied research and education, specifically in India. It also seeks to provide a strategic roadmap to streamline the future directions for the country’s policy changes and investments. This strategic roadmap could be a useful resource to guide research institutions, industries, regulatory agencies, contract research organisations and other stakeholders in transitioning toward modern approaches to safety and risk assessment that could replace or reduce the use of animals without compromising the safety of humans or the environment.

show abstract

Molecular docking and QSAR analyses of aromatic heterocycle thiosemicarbazone analogues for finding novel tyrosinase inhibitors

Dong

Liu

et al. 2017

Bioorganic Chemistry

View full text Add to dashboard Cite

3D-QSAR and molecular modeling studies on 2,3-dideoxy hexenopyranosid-4-uloses as anti-tubercular agents targeting alpha-mannosidase

Cited by 6 publications

References 35 publications

<strong>PROPOSITION <em>IN SILICO</em> OF BENZOIC ANALOGS AGAINST <em>Staphylococcus aureus</em></strong>

<strong>PROPOSITION <em>IN SILICO</em> OF BENZOIC ANALOGS AGAINST <em>Staphylococcus aureus</em></strong>

The Implementation of the Three Rs in Regulatory Toxicity and Biosafety Assessment: The Indian Perspective

Molecular docking and QSAR analyses of aromatic heterocycle thiosemicarbazone analogues for finding novel tyrosinase inhibitors

Contact Info

Product

Resources

About