scholarly journals Docking Molecular Simulation Of Secondary Metabolic Compounds Annona Muricata As Anti-Cancer

2021 ◽  
Vol 1 (11) ◽  
Author(s):  
Sofyan Hidayatulloh
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Research Use ◽  
Annona Muricata ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
Anti Cancer ◽  
Chemical Technique ◽  
Cox 2 ◽  
Selection Of

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.

A Frame Work for Learning Drug Designing through Molecular Modelling Software Techniques and Biological Databases for Protein-Ligand Interactions

2016 ◽  
Vol 27 ◽  
pp. 111-118 ◽  
Author(s):  
R. Kannadasan ◽  
M.S. Saleembasha ◽  
I. Arnold Emerson
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Ligand Docking ◽  
Biological Databases ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
Protein Ligand Interactions ◽  
Protein Receptors ◽  
Ligand Interactions ◽  
Strong Candidate

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.

scholarly journals DFT Study, POM Analyses and Molecular Docking of Novel Oxazaphosphinanes: Identification of Antifungal Pharmacophore Site

2020 ◽  
Vol 20 (2) ◽  
pp. 440 ◽  
Author(s):  
Khadidja Otmane Rachedi ◽  
Rania Bahadi ◽  
Mohamed Aissaoui ◽  
Taibi Ben Hadda ◽  
Billel Belhani ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Docking Study ◽  
Docking Studies ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
Chemical Parameters ◽  
Molecular Docking Study ◽  
Physico Chemical ◽  
Pom Analyses

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.

ReAction!

2009 ◽  
Author(s):  
Mark A. Griep ◽  
Marjorie L. Mikasen
Keyword(s):  
Drug Discovery ◽  
Chemical Weapons ◽  
Trial And Error ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
Special Effects ◽  
Invisible Man ◽  
Feature Films ◽  
The World ◽  
Chemical Companies

ReAction! gives a scientist's and artist's response to the dark and bright sides of chemistry found in 140 films, most of them contemporary Hollywood feature films but also a few documentaries, shorts, silents, and international films. Even though there are some examples of screen chemistry between the actors and of behind-the-scenes special effects, this book is really about the chemistry when it is part of the narrative. It is about the dualities of Dr. Jekyll vs. inventor chemists, the invisible man vs. forensic chemists, chemical weapons vs. classroom chemistry, chemical companies that knowingly pollute the environment vs. altruistic research chemists trying to make the world a better place to live, and, finally, about people who choose to experiment with mind-altering drugs vs. the drug discovery process. Little did Jekyll know when he brought the Hyde formula to his lips that his personality split would provide the central metaphor that would come to describe chemistry in the movies. This book explores the two movie faces of this supposedly neutral science. Watching films with chemical eyes, Dr. Jekyll is recast as a chemist engaged in psychopharmaceutical research but who becomes addicted to his own formula. He is balanced by the often wacky inventor chemists who make their discoveries by trial-and-error.

scholarly journals Partitioning Pattern of Natural Products Based on Molecular Properties Descriptors Representing Drug-Likeness

Symmetry ◽  
2021 ◽  
Vol 13 (4) ◽  
pp. 546
Author(s):  
Miroslava Nedyalkova ◽  
Vasil Simeonov
Keyword(s):  
Natural Products ◽  
Drug Discovery ◽  
De Novo ◽  
Target Prediction ◽  
Natural Compounds ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
Unique Source ◽  
The Times ◽  
Partitioning Pattern

A cheminformatics procedure for a partitioning model based on 135 natural compounds including Flavonoids, Saponins, Alkaloids, Terpenes and Triterpenes with drug-like features based on a descriptors pool was developed. The knowledge about the applicability of natural products as a unique source for the development of new candidates towards deadly infectious disease is a contemporary challenge for drug discovery. We propose a partitioning scheme for unveiling drug-likeness candidates with properties that are important for a prompt and efficient drug discovery process. In the present study, the vantage point is about the matching of descriptors to build the partitioning model applied to natural compounds with diversity in structures and complexity of action towards the severe diseases, as the actual SARS-CoV-2 virus. In the times of the de novo design techniques, such tools based on a chemometric and symmetrical effect by the implied descriptors represent another noticeable sign for the power and level of the descriptors applicability in drug discovery in establishing activity and target prediction pipeline for unknown drugs properties.

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