scholarly journals Enhanced-Hybrid-Age Layered Population Structure (E-Hybrid-ALPS): A Genetic Algorithm with Adaptive Crossover for Molecular Docking Studies of Drug Discovery Process

2020 ◽  
Vol 12 (15) ◽  
pp. 07-15
Author(s):  
Sudha Ramachandra ◽  
Vinay Chavan
2020 ◽  
Vol 20 (2) ◽  
pp. 440 ◽  
Author(s):  
Khadidja Otmane Rachedi ◽  
Rania Bahadi ◽  
Mohamed Aissaoui ◽  
Taibi Ben Hadda ◽  
Billel Belhani ◽  
...  

A computational Petra/Osiris/Molinspiration/DFT(POM/DFT) based model has been developed for the identification of physico-chemical parameters governing the bioactivity of series of oxazaphosphinanes derivatives 1a-1f containing potential antifungal O,N-pharmacophore. Molecular docking study was performed in order to evaluate synthesized compounds their possible antifungal properties and their interactions in the binding site. Molecular docking studies revealed that the compounds 1a-1f have the potential to become lead molecules in the drug discovery process. The six compounds 1a–1f analyzed here were previously synthesized by our group.


Author(s):  
R. Kannadasan ◽  
M.S. Saleembasha ◽  
I. Arnold Emerson

Applications of computer and information technology are indispensable in various fields especially in the field of biology. The use of computer aided tools plays a key role in solving biological problems. The spontaneous process of molecular docking is important for finding potentially strong candidate of drug for various viruses. The binding of protein receptors with ligand molecules is essential in drug discovery process. The aim of molecular docking tools is to predict the interaction between protein and ligand. This review outlines the major tools for protein - ligand docking which in turn emphasize the importance of molecular docking in modern drug discovery process.


2021 ◽  
Vol 1 (11) ◽  
Author(s):  
Sofyan Hidayatulloh

This study aims to test and determine the affinity and molecular mechanism of Annona muricata to COX-2 target protein, which can be used to test the potential of Annona muricata as an anticancer drug using the molecular docking in silico method (computer modeling). By identifying and optimizing guide molecules in the drug discovery process, this computational chemical technique can be utilized to accelerate the selection of compounds to be isolated and synthesized. The research use descriptive quantitative as a research design and the experimental factorial design as an approach. The results of this study indicate that curcumin and its analogues have potential to became anticancer, and can be used for further drug development related to anticancer.


2021 ◽  
Vol 33 (12) ◽  
pp. 2919-2923
Author(s):  
Bincy Raj ◽  
Sheena Merin Thomas ◽  
Suma Varghese ◽  
M. Gnana Ruba Priya ◽  
Soosamma John ◽  
...  

Stevia is a small perennial shrub belonging to the Astraceae family with approximately 240 species, which has been used as a natural sweetener. In addition to its sweetening property, it has medicinal values and other uses. Indigenous tribes of South America were using Stevia rebaudiana Bertoni for centuries for its medicinal value. Leaves of stevia produce diterpene glycosides (Stevioside and Rebaudiosides), non-nutritive, non-toxic, high-potency sweeteners. The traditional medicinal system is getting more and more appreciation nowadays, but the therapeutic targets for most of these medicines remain unclear, which slows down the novel drug discovery from these natural products. Computational molecular docking studies are effective tools, which are broadly utilized to identify therapeutic targets and interpret molecular aspects of the ligand-protein interactions during drug discovery. Thus, it also enables the extraordinary structural diversity of natural products to be harnessed in an effective manner. The aim of this article is to present a review on the molecular docking studies and pharmacological activities of steviol glycoside isolated from Stevia rebaudiana. In this article, the recently published papers about Stevia rebaudiana were reviewed, using scientific sites such as Mendeley, PubMed and Google Scholar.


Author(s):  
Sowmya Suri ◽  
Rumana Waseem ◽  
Seshagiri Bandi ◽  
Sania Shaik

A 3D model of Cyclin-dependent kinase 5 (CDK5) (Accession Number: Q543f6) is generated based on crystal structure of P. falciparum PFPK5-indirubin-5-sulphonate ligand complex (PDB ID: 1V0O) at 2.30 Å resolution was used as template. Protein-ligand interaction studies were performed with flavonoids to explore structural features and binding mechanism of flavonoids as CDK5 (Cyclin-dependent kinase 5) inhibitors. The modelled structure was selected on the basis of least modeler objective function. The model was validated by PROCHECK. The predicted 3D model is reliable with 93.0% of amino acid residues in core region of the Ramachandran plot. Molecular docking studies with flavonoids viz., Diosmetin, Eriodictyol, Fortuneletin, Apigenin, Ayanin, Baicalein, Chrysoeriol and Chrysosplenol-D with modelled protein indicate that Diosmetin is the best inhibitor containing docking score of -8.23 kcal/mol. Cys83, Lys89, Asp84. The compound Diosmetin shows interactions with Cys83, Lys89, and Asp84.


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