Modern Tools and Techniques in Computer-Aided Drug Design

Anwar, Tamanna; Kumar, Pawan; Khan, Asad

doi:10.1016/b978-0-12-822312-3.00011-4

Cited by 16 publications

(12 citation statements)

References 175 publications

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“…The simultaneous inhibition of the FBPase-2 activity of other isozymes, particularly in the liver, impairs the organism's normal metabolic homeostasis and originates secondary effects [18]. One possible way to overcome this limitation is through the use of computer-aided drug design, a strategy that has been gaining particular relevance in recent years due to the large increase in high-performance computing resources and the development of new in silico approaches [44].…”

Section: Role In Cancermentioning

confidence: 99%

Current Status of the Use of Multifunctional Enzymes as Anti-Cancer Drug Targets

Teixeira

Sousa

2021

Pharmaceutics

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Fighting cancer is one of the major challenges of the 21st century. Among recently proposed treatments, molecular-targeted therapies are attracting particular attention. The potential targets of such therapies include a group of enzymes that possess the capability to catalyze at least two different reactions, so-called multifunctional enzymes. The features of such enzymes can be used to good advantage in the development of potent selective inhibitors. This review discusses the potential of multifunctional enzymes as anti-cancer drug targets along with the current status of research into four enzymes which by their inhibition have already demonstrated promising anti-cancer effects in vivo, in vitro, or both. These are PFK-2/FBPase-2 (involved in glucose homeostasis), ATIC (involved in purine biosynthesis), LTA4H (involved in the inflammation process) and Jmjd6 (involved in histone and non-histone posttranslational modifications). Currently, only LTA4H and PFK-2/FBPase-2 have inhibitors in active clinical development. However, there are several studies proposing potential inhibitors targeting these four enzymes that, when used alone or in association with other drugs, may provide new alternatives for preventing cancer cell growth and proliferation and increasing the life expectancy of patients.

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Section: Role In Cancermentioning

confidence: 99%

Current Status of the Use of Multifunctional Enzymes as Anti-Cancer Drug Targets

Teixeira

Sousa

2021

Pharmaceutics

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“…The biological target is extracted from the existent information in the biologically annotated chemical database in the target fishing approach (Huang et al, 2021 ). However this procedure needs an abundant effort from a time, cost, and resource perspective to identify all plausible chemical target associations; thus, computational target prediction techniques are strongly being pursued with the contribution of advanced data‐mining algorithms (Anwar et al, 2021 ). This current mode of action or the computational target approach is classified into four classes: data‐mining, pharmacophore searching (analogy searching), analysis of bioactivity spectra, and molecular docking.…”

Section: Computational Drug Discovery Approaches For Covid‐19mentioning

confidence: 99%

A review on computer‐aided chemogenomics and drug repositioning for rationalCOVID‐19 drug discovery

et al. 2022

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Application of materials capable of energy harvesting to increase the efficiency and environmental adaptability is sometimes reflected in the ability of discovery of some traces in an environment-either experimentally or computationally-to enlarge practical application window. The emergence of computational methods, particularly computer-aided drug discovery (CADD), provides ample opportunities for the rapid discovery and development of unprecedented drugs.The expensive and time-consuming process of traditional drug discovery is no longer feasible, for nowadays the identification of potential drug candidates is much easier for therapeutic targets through elaborate in silico approaches, allowing the prediction of the toxicity of drugs, such as drug repositioning (DR) and chemical genomics (chemogenomics). Coronaviruses (CoVs) are cross-species viruses that are able to spread expeditiously from the into new host species, which

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“…Glide offers the full range of speed vs accuracy options, from high-throughput virtual screening mode for efficiently enriching million compound libraries to the standard precision mode for reliably docking tens to hundreds of thousands of ligands with high accuracy, to the XP (extra precision) mode where further elimination of false positives is accomplished by more extensive sampling and advanced scoring, resulting in even higher enrichment [86,62].…”

Section: Glidementioning

confidence: 99%

Review of bioinformatic tools used in Computer Aided Drug Design (CADD)

N¹,

Velmurugan²

2022

World J. Adv. Res. Rev.

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Drug discovery is а time consuming рrосess of finding out a new drug molecule. The process takes many years to complete and needs human resource. These is difficulties have been overcome by introducing computer programmes in drug discovery (CADD) which includes target identification, hit identification, and molecular modification of а lead compound to optimize desired effects and minimize side effects, based on the knowledge of their biological targets. Molecular modelling is the process of designing a molecule with a computer-based collection of programmes (in-silico design) for deriving, representing, and manipulating the structures and reactions of molecules. Numerous Software tools, online data bases and computer programmes are used in the field of CADD in which some relevant, user friendly and precise ones are reviewed in this article. Software is available for personal use and for commercial purposes. All these tools are highly useful in the field of drug design and discovery. The article will be helpful for selecting a tool for computer aided drug design.

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Modern Tools and Techniques in Computer-Aided Drug Design

Cited by 16 publications

References 175 publications

Current Status of the Use of Multifunctional Enzymes as Anti-Cancer Drug Targets

Current Status of the Use of Multifunctional Enzymes as Anti-Cancer Drug Targets

A review on computer‐aided chemogenomics and drug repositioning for rationalCOVID‐19 drug discovery

Review of bioinformatic tools used in Computer Aided Drug Design (CADD)

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