scholarly journals RECENT TRENDS IN IN-SILICO DRUG DISCOVERY

2015 ◽  
Vol 5 (1) ◽  
pp. 54 ◽  
Author(s):  
Sneha Rai ◽  
UTKARSH RAJ ◽  
Swapnil Tichkule ◽  
Himansu Kumar ◽  
Sonali Mishra ◽  
...  
Keyword(s):  
Drug Discovery ◽  
In Silico ◽  
Recent Trends

scholarly journals Experimental validation of in silico target predictions on synergistic protein targets

MedChemComm ◽  
2013 ◽  
Vol 4 (1) ◽  
pp. 278-288 ◽  
Author(s):  
Isidro Cortes-Ciriano ◽  
Alexios Koutsoukas ◽  
Olga Abian ◽  
Robert C. Glen ◽  
Adrian Velazquez-Campoy ◽  
...  
Keyword(s):  
Drug Discovery ◽  
In Silico ◽  
Experimental Validation ◽  
Early Stage ◽  
Phenotypic Screening ◽  
Multiple Targets ◽  
Protein Targets ◽  
Screening Strategies ◽  
Recent Trends

Two relatively recent trends have become apparent in current early stage drug discovery settings: firstly, a revival of phenotypic screening strategies and secondly, the increasing acceptance that some drugs work by modulating multiple targets in parallel (‘multi-target drugs’).

scholarly journals Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2–P3 α-ketoamide derivative and Pentagastrin: An in-silico drug discovery approach

2020 ◽  
Vol 101 ◽  
pp. 107730 ◽  
Author(s):  
Ikechukwu Achilonu ◽  
Emmanuel Amarachi Iwuchukwu ◽  
Okechinyere Juliet Achilonu ◽  
Manuel Antonio Fernandes ◽  
Yasien Sayed
Keyword(s):  
Drug Discovery ◽  
In Silico ◽  
Main Protease

Predictive DMPK: In Silico ADME Predictions in Drug Discovery

2013 ◽  
Vol 10 (4) ◽  
pp. 1151-1152 ◽  
Author(s):  
Jane R. Kenny
Keyword(s):  
Drug Discovery ◽  
In Silico

Deployment of in silico and in vitro safety assays in early-stage drug discovery

2012 ◽  
Vol 4 (10) ◽  
pp. 1211-1213 ◽  
Author(s):  
Yvonne Will ◽  
Thomas Schroeter
Keyword(s):  
Drug Discovery ◽  
In Silico ◽  
Early Stage

Screening of phytochemicals from Curcuma longa for their inhibitory activity on SARS-CoV-2: An in-silico study

2021 ◽  
Vol 19 ◽  
Author(s):  
Preeya Negi ◽  
Lalita Das ◽  
Surya Prakash ◽  
Vaishali M. Patil
Keyword(s):  
Drug Discovery ◽  
In Silico ◽  
Curcuma Longa ◽  
Docking Studies ◽  
Primary Objective ◽  
In Silico Screening ◽  
Rational Drug ◽  
In Silico Study ◽  
Speed Up ◽  
Novel Coronavirus

Introduction: Natural products or phytochemicals have always been useful as effective therapeutics and for providing the lead for rational drug discovery approaches specific to anti-viral therapeutics. Methods: The ongoing pandemic caused by novel coronavirus has created a demand for effective therapeutics. Thus, to achieve the primary objective to search for effective anti-viral therapeutics, in silico screening of phytochemicals present in Curcuma longa extract (ex. Curcumin) has been planned. Results: The present work involves the evaluation of ADME properties and molecular docking studies. Conclusion: The application of rationalized drug discovery approaches to screen the diverse natural resources will speed up the anti-COVID drug discovery efforts and benefit the global community.

scholarly journals An integrated dataset for in silico drug discovery

2010 ◽  
Vol 7 (3) ◽  
Author(s):  
Simon J Cockell ◽  
Jochen Weile ◽  
Phillip Lord ◽  
Claire Wipat ◽  
Dmytro Andriychenko ◽  
...  
Keyword(s):  
Systems Biology ◽  
Drug Discovery ◽  
Drug Development ◽  
Data Integration ◽  
In Silico ◽  
Drug Repositioning ◽  
Integrated Systems ◽  
Integration Platform ◽  
Treatment Indications ◽  
New Treatment

SummaryDrug development is expensive and prone to failure. It is potentially much less risky and expensive to reuse a drug developed for one condition for treating a second disease, than it is to develop an entirely new compound. Systematic approaches to drug repositioning are needed to increase throughput and find candidates more reliably. Here we address this need with an integrated systems biology dataset, developed using the Ondex data integration platform, for the in silico discovery of new drug repositioning candidates. We demonstrate that the information in this dataset allows known repositioning examples to be discovered. We also propose a means of automating the search for new treatment indications of existing compounds.

scholarly journals Pengaruh Minimisasi Energi MMFF94 dengan MarvinSketch dan Open Babel PyRx pada Penambatan Molekular Turunan Oksindola Tersubstitusi

ALCHEMY ◽  
2020 ◽  
Vol 8 (2) ◽  
pp. 33-40
Author(s):  
Atika Umi Hanif ◽  
Prima Agusti Lukis ◽  
Arif Fadlan
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Force Field ◽  
Binding Affinity ◽  
Energy Minimization ◽  
In Silico ◽  
Initial State ◽  
Molecular Force ◽  
Molecular Force Field ◽  
Docking Energy

 In silico technique is widely used for drug discovery because it can predict the conformation of ligands in protein macromolecules and it can calculate the binding affinity. The energy minimization is carried out to make the ligand more stable near the initial state during molecular docking process. The Merck Molecular Force Field (MMFF94) is one type of energy minimization process often used in organic compounds. The molecular docking of substituted oxindole derivatives on indoleamine macromolecules 2,3-dioxygenase (IDO-1, PDB: 2D0T) by MMFF94 minimization operated by MarvinSketch and Open Babel in PyRx showed different results. The binding affinity energy obtained was also quite different, but the ligands have the same conformation and bind the same residue with slightly different bond distances. Keywords: Molecular docking, energy minimization, substituted oxindole, Merck Molecular Force Field 94  Teknik in silico banyak digunakan untuk penemuan senyawa obat karena dapat memprediksi konformasi suatu ligan dalam makromolekul protein dan mampu menghitung nilai afinitas ikatan. Proses minimisasi energi dilakukan untuk menjadikan ligan lebih stabil mendekati keadaan awal selama penambatan molekular berlangsung. Merck Molecular Force Field (MMFF94) adalah salah satu jenis persamaan minimisasi energi yang sering digunakan pada senyawa organik. Hasil pengujian pengaruh minimisasi energi dengan MMFF94 menggunakan program MarvinSketch dan Open Babel dalam PyRx pada turunan oksindola tersubstitusi alkil terhadap makromolekul 2,3-dioxygenase indoleamine (IDO-1, PDB: 2D0T) menunjukkan hasil dengan nilai yang berbeda. Energi afinitas ikatan yang didapatkan juga cukup berbeda, namun ligan memiliki konformasi yang sama dan mengikat residu yang sama dengan jarak ikatan yang sedikit berbeda. Kata kunci: Penambatan molekular, minimisasi energi, oksindola tersubstitusi, Merck Molecular Force Field 94

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