Accessible haptic technology for drug design applications

Zonta, Nicola; Grimstead, Ian J.; Avis, Nicholas John; Brancale, Andrea

doi:10.1007/s00894-008-0387-8

Cited by 27 publications

(22 citation statements)

References 22 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Moreover, the adoption of more intuitive programme interfaces and ergonomic devices, such as haptic styli, has increased the interactivity of the user with the machines [2]. The large range of applications that computer-aided drug design (CADD) methods have acquired confirms that CADD techniques will play a role of increasing importance in drug discovery in the future.…”

mentioning

confidence: 99%

Advanced in silico Approaches in Antiviral Research

Zonta

Coluccia

Brancale

2010

Antivir Chem Chemother

Self Cite

View full text Add to dashboard Cite

Computer-aided drug design has seen constantly increasing application over the past two decades in every area of drug discovery. It can offer significant advantages over conventional approaches, being far less expensive and faster than conventional methods, or offering the possibility to predict molecular behaviours that cannot be elucidated in any other way. Recent developments in software and hardware make it possible to simulate increasingly complex molecular environments, widening the applicability of in silico studies from the interactions of small molecules with key protein residues, to the simulation of the dynamic evolution of complex biological systems with atomic resolution. Antiviral research offers several open challenges, from a biological, biochemical and pharmaceutical point of view. Computational approaches are already providing some answers and will undoubtedly give more in the near future. Here, we present a brief overview of the cutting-edge computational methods that play a major role in present and future antiviral research.

show abstract

mentioning

confidence: 99%

Advanced in silico Approaches in Antiviral Research

Zonta

Coluccia

Brancale

2010

Antivir Chem Chemother

Self Cite

View full text Add to dashboard Cite

show abstract

“…The tubulin structure was downloaded from the PDB data bank (http://www.rcsb.org/ - PDB code: 1SA0). Docking simulations were performed using PLANTS20 and results examined using ZODIAC 21. H-Bond and lipophilicity maps were created using ZODIAC.…”

Section: Methodsmentioning

confidence: 99%

Design, synthesis and structure–activity relationship of 2-(3′,4′,5′-trimethoxybenzoyl)-benzo[b]furan derivatives as a novel class of inhibitors of tubulin polymerization

Romagnoli¹,

Baraldi²,

Carriòn³

et al. 2009

Bioorganic & Medicinal Chemistry

Self Cite

View full text Add to dashboard Cite

The biological importance of microtubules in mitosis and cell division makes them an interesting target for the development of anticancer agents. Small molecules such as benzo[b]furans are attractive as inhibitors of tubulin polymerization. Thus, a new class of inhibitors of tubulin polymerization based on the 2-(3′,4′,5′-trimethoxybenzoyl)-benzo[b]furan molecular skeleton, with electron-donating (Me, OMe or OH) or electron-withdrawing (F, Cl and Br) substituents on the benzene ring, was synthesized and evaluated for antiproliferative activity, inhibition of tubulin polymerization and cell cycle effects. Adding a methyl group at the C-3 position resulted in increased activity. The most promising compound in this series was 2-(3′,4′,5′-trimethoxybenzoyl)-3-methyl-6-ethoxy-benzo[b]furan, which inhibits cancer cell growth at nanomolar concentrations and interacts strongly with tubulin by binding to the colchicine site.

show abstract

“…Zodiac [176] is a visual interface for structure-based drug design that includes support for haptic feedback.…”

Section: Virtual Screening and Ligand Designmentioning

confidence: 99%

Open source molecular modeling

Pirhadi

Sunseri

2016

Journal of Molecular Graphics and Modelling

View full text Add to dashboard Cite

The success of molecular modeling and computational chemistry efforts are, by definition, dependent on quality software applications. Open source software development provides many advantages to users of modeling applications, not the least of which is that the software is free and completely extendable. In this review we categorize, enumerate, and describe available open source software packages for molecular modeling and computational chemistry.

show abstract

Accessible haptic technology for drug design applications

Cited by 27 publications

References 22 publications

Advanced in silico Approaches in Antiviral Research

Advanced in silico Approaches in Antiviral Research

Design, synthesis and structure–activity relationship of 2-(3′,4′,5′-trimethoxybenzoyl)-benzo[b]furan derivatives as a novel class of inhibitors of tubulin polymerization

Open source molecular modeling

Contact Info

Product

Resources

About