Effect of the hyaluronidase microe nvironment on the enzyme structure–function relationship and computational study of the in silico molecular docking of chondroitin sulfate and heparin short fragments to hyaluronidase

2018 ◽  
Vol 67 (4) ◽  
pp. 636-646 ◽  
Author(s):  
A. V. Maksimenko ◽  
R. Sh. Beabealashvili
Keyword(s):  
Molecular Docking ◽  
Structure Function ◽  
Chondroitin Sulfate ◽  
In Silico ◽  
Computational Study ◽  
Enzyme Structure ◽  
Structure Function Relationship ◽  
Function Relationship ◽  
In Silico Molecular Docking

scholarly journals Structure-Function Relationship of Cytoplasmic and Nuclear IκB Proteins: An In Silico Analysis

PLoS ONE ◽  
2010 ◽  
Vol 5 (12) ◽  
pp. e15782 ◽  
Author(s):  
Balachandran Manavalan ◽  
Shaherin Basith ◽  
Yong-Min Choi ◽  
Gwang Lee ◽  
Sangdun Choi
Keyword(s):  
Structure Function ◽  
In Silico ◽  
In Silico Analysis ◽  
Structure Function Relationship ◽  
Function Relationship ◽  
Relationship Of ◽  
Silico Analysis

scholarly journals What accounts for the different functions in photolyases and cryptochromes: a computational study of proton transfers to FAD

2019 ◽  
Vol 21 (22) ◽  
pp. 11956-11966 ◽  
Author(s):  
Daniel Holub ◽  
Tomáš Kubař ◽  
Thilo Mast ◽  
Marcus Elstner ◽  
Natacha Gillet
Keyword(s):  
Structure Function ◽  
Computational Study ◽  
Protein Family ◽  
Proton Transfers ◽  
Structure Function Relationship ◽  
Function Relationship

The structure–function relationship around the FAD protonation within the cryptochrome–photolyase protein family.

Application of Computational Techniques to Unravel Structure-Function Relationship and their Role in Therapeutic Development

2018 ◽  
Vol 18 (20) ◽  
pp. 1769-1791 ◽  
Author(s):  
Tara Chand Yadav ◽  
Amit Kumar Srivastava ◽  
Arpita Dey ◽  
Naresh Kumar ◽  
Navdeep Raghuwanshi ◽  
...  
Keyword(s):  
Structure Function ◽  
In Silico ◽  
Density Functional ◽  
New Drugs ◽  
Dynamics Simulation ◽  
Computational Techniques ◽  
Drug Designing ◽  
Structure Function Relationship ◽  
Therapeutic Development ◽  
Function Relationship

Application of computational tools and techniques has emerged as an invincible instrument to unravel the structure-function relationship and offered better mechanistic insights in the designing and development of new drugs along with the treatment regime. The use of in silico tools equipped modern chemist with armamentarium of extensive methods to meticulously comprehend the structural tenacity of receptor-ligand interactions and their dynamics. In silico methods offers a striking property of being less resource intensive and economically viable as compared to experimental evaluation. These techniques have proved their mettle in the designing of potential lead compounds to combat life-threatening diseases such as AIDS, cancer, tuberculosis, malaria, etc. In the present scenario, computer-aided drug designing has ascertained an essential and indispensable gizmo in therapeutic development. This review will present a brief outline of computational methods used at different facets of drug designing and its latest advancements. The aim of this review article is to briefly highlight the methodologies and techniques used in structure-based/ ligand-based drug designing viz., molecular docking, pharmacophore modeling, density functional theory, protein-hydration and molecular dynamics simulation which helps in better understanding of macromolecular events and complexities.

The Antiviral and Antimalarial Drug Repurposing in Quest of Chemotherapeutics to Combat COVID-19 Utilizing Structure-Based Molecular Docking

2020 ◽  
Vol 23 ◽  
Author(s):  
Sisir Nandi ◽  
Mohit Kumar ◽  
Mridula Saxena ◽  
Anil Kumar Saxena
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Drug Repurposing ◽  
Clinical Settings ◽  
The Novel ◽  
In Silico Docking ◽  
Biochemical Mechanisms ◽  
Novel Coronavirus ◽  
In Silico Molecular Docking

Background: The novel coronavirus disease (COVID-19) is caused by a new strain (SARS-CoV-2) erupted in 2019. Nowadays, it is a great threat that claims uncountable lives worldwide. There is no specific chemotherapeutics developed yet to combat COVID-19. Therefore, scientists have been devoted in the quest of the medicine that can cure COVID- 19. Objective: Existing antivirals such as ASC09/ritonavir, lopinavir/ritonavir with or without umifenovir in combination with antimalarial chloroquine or hydroxychloroquine have been repurposed to fight the current coronavirus epidemic. But exact biochemical mechanisms of these drugs towards COVID-19 have not been discovered to date. Method: In-silico molecular docking can predict the mode of binding to sort out the existing chemotherapeutics having a potential affinity towards inhibition of the COVID-19 target. An attempt has been made in the present work to carry out docking analyses of 34 drugs including antivirals and antimalarials to explain explicitly the mode of interactions of these ligands towards the COVID-19protease target. Results: 13 compounds having good binding affinity have been predicted towards protease binding inhibition of COVID-19. Conclusion: Our in silico docking results have been confirmed by current reports from clinical settings through the citation of suitable experimental in vitro data available in the published literature.

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