Current Scenario in Structure and Ligand-Based Drug Design on Anti-colon Cancer Drugs

Worldwide, colorectal cancer takes up the third position in commonly detected cancer and fourth in cancer mortality. Recent progress in molecular modeling studies has led to significant success in drug discovery using structure and ligand-based methods. This study highlights aspects of the anticancer drug design. The structure and ligand-based drug design are discussed to investigate the molecular and quantum mechanics in anti-cancer drugs. Recent advances in anticancer agent identification driven by structural and molecular insights are presented. As a result, the recent advances in the field and the current scenario in drug designing of cancer drugs are discussed. This review provides information on how cancer drugs were formulated and identified using computational power by the drug discovery society.

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Experimental and Computational Approaches to Improve Binding Affinity in Chemical Biology and Drug Discovery

Current Topics in Medicinal Chemistry ◽

10.2174/156802662019200701164759 ◽

2020 ◽

Vol 20 (19) ◽

pp. 1651-1660

Author(s):

Anuraj Nayarisseri

Keyword(s):

Drug Discovery ◽

Drug Design ◽

Binding Affinity ◽

Chemical Biology ◽

De Novo ◽

Structure Based Drug Design ◽

Computational Approaches ◽

Drug Designing ◽

Traditional Drug ◽

Computer Based

Drug discovery is one of the most complicated processes and establishment of a single drug may require multidisciplinary attempts to design efficient and commercially viable drugs. The main purpose of drug design is to identify a chemical compound or inhibitor that can bind to an active site of a specific cavity on a target protein. The traditional drug design methods involved various experimental based approaches including random screening of chemicals found in nature or can be synthesized directly in chemical laboratories. Except for the long cycle design and time, high cost is also the major issue of concern. Modernized computer-based algorithm including structure-based drug design has accelerated the drug design and discovery process adequately. Surprisingly from the past decade remarkable progress has been made concerned with all area of drug design and discovery. CADD (Computer Aided Drug Designing) based tools shorten the conventional cycle size and also generate chemically more stable and worthy compounds and hence reduce the drug discovery cost. This special edition of editorial comprises the combination of seven research and review articles set emphasis especially on the computational approaches along with the experimental approaches using a chemical synthesizing for the binding affinity in chemical biology and discovery as a salient used in de-novo drug designing. This set of articles exfoliates the role that systems biology and the evaluation of ligand affinity in drug design and discovery for the future.

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Advances toward structure-based drug discovery for inflammasome targets

Journal of Experimental Medicine ◽

10.1084/jem.20211147 ◽

2021 ◽

Vol 219 (1) ◽

Author(s):

Li Wang ◽

Michael A. Crackower ◽

Hao Wu

Keyword(s):

Drug Discovery ◽

High Resolution ◽

Drug Design ◽

Structural Biology ◽

Drug Targets ◽

Unmet Need ◽

Structure Based Drug Design ◽

Important Family ◽

Recent Advances

Inflammasome proteins play an important role in many diseases of high unmet need, making them attractive drug targets. However, drug discovery for inflammasome proteins has been challenging in part due to the difficulty in solving high-resolution structures using cryo-EM or crystallography. Recent advances in the structural biology of NLRP3 and NLRP1 have provided the first set of data that proves a promise for structure-based drug design for this important family of targets.

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Fusarium Cyclodepsipeptide Mycotoxins: Chemistry, Biosynthesis, and Occurrence

Toxins ◽

10.3390/toxins12120765 ◽

2020 ◽

Vol 12 (12) ◽

pp. 765

Author(s):

Monika Urbaniak ◽

Agnieszka Waśkiewicz ◽

Łukasz Stępień

Keyword(s):

Drug Discovery ◽

Secondary Metabolism ◽

Fusarium Species ◽

Animal Health ◽

Antimicrobial Activities ◽

The Other ◽

Cancer Drugs ◽

Anti Cancer ◽

The World ◽

Vegetables And Fruits

Most of the fungi from the Fusarium genus are pathogenic to cereals, vegetables, and fruits and the products of their secondary metabolism mycotoxins may accumulate in foods and feeds. Non-ribosomal cyclodepsipeptides are one of the main mycotoxin groups and include beauvericins (BEAs), enniatins (ENNs), and beauvenniatins (BEAEs). When ingested, even small amounts of these metabolites significantly affect human and animal health. On the other hand, in view of their antimicrobial activities and cytotoxicity, they may be used as components in drug discovery and processing and are considered as suitable candidates for anti-cancer drugs. Therefore, it is crucial to expand the existing knowledge about cyclodepsipeptides and to search for new analogues of these compounds. The present manuscript aimed to highlight the extensive variability of cyclodepsipeptides by describing chemistry, biosynthesis, and occurrence of BEAs, ENNs, and BEAEs in foods and feeds. Moreover, the co-occurrence of Fusarium species was compared to the amounts of toxins in crops, vegetables, and fruits from different regions of the world.

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Editorial: Computer-Aided Drug Design, Synthesis and Evaluation of New Anti-Cancer Drugs

Current Topics in Medicinal Chemistry ◽

10.2174/15680266112129990082 ◽

2013 ◽

Vol 999 (999) ◽

pp. 1-7 ◽

Cited By ~ 2

Author(s):

M. Natalia. D. S. Cordeiro ◽

Alejandro Speck-Planche

Keyword(s):

Drug Design ◽

Cancer Drugs ◽

Computer Aided Drug Design ◽

Design Synthesis ◽

Anti Cancer ◽

Computer Aided

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Recent advances in the development of novel anti-cancer drugs targeting cancer stem/progenitor cells

Drug Development Research ◽

10.1002/ddr.20273 ◽

2008 ◽

Vol 69 (7) ◽

pp. 415-430 ◽

Cited By ~ 11

Author(s):

Murielle Mimeault ◽

Surinder K. Batra

Keyword(s):

Progenitor Cells ◽

Cancer Drugs ◽

Recent Advances ◽

Anti Cancer

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Recent advances in synthetic approaches for medicinal chemistry of C-nucleosides

Beilstein Journal of Organic Chemistry ◽

10.3762/bjoc.14.65 ◽

2018 ◽

Vol 14 ◽

pp. 772-785 ◽

Cited By ~ 19

Author(s):

Kartik Temburnikar ◽

Katherine L Seley-Radtke

Keyword(s):

Drug Discovery ◽

Drug Design ◽

Nucleophilic Substitution ◽

Medicinal Chemistry ◽

Structural Diversity ◽

Synthetic Analogues ◽

Structural Modifications ◽

Modular Synthesis ◽

Recent Advances ◽

Synthetic Approaches

C-nucleosides have intrigued biologists and medicinal chemists since their discovery in 1950's. In that regard, C-nucleosides and their synthetic analogues have resulted in promising leads in drug design. Concurrently, advances in chemical syntheses have contributed to structural diversity and drug discovery efforts. Convergent and modular approaches to synthesis have garnered much attention in this regard. Among them nucleophilic substitution at C1' has seen wide applications providing flexibility in synthesis, good yields, the ability to maneuver stereochemistry as well as to incorporate structural modifications. In this review, we describe recent reports on the modular synthesis of C-nucleosides with a focus on D-ribonolactone and sugar modifications that have resulted in potent lead molecules.

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