Anticancer Drug Design Based on Plant-Derived Natural Products1

1999 ◽  
Vol 6 (4) ◽  
pp. 236-250
Author(s):  
Kuo-Hsiung Lee
Keyword(s):  
Natural Products ◽  
Drug Design ◽  
Anticancer Drug

Anticancer Drug Design Using Scaffolds of β-Lactams, Sulfonamides, Quinoline, Quinoxaline and Natural Products. Drugs Advances in Clinical Trials

2012 ◽  
Vol 19 (26) ◽  
pp. 4377-4398 ◽  
Author(s):  
I. Balderas-Renteria ◽  
P. Gonzalez-Barranco ◽  
A. Garcia ◽  
B. K. Banik ◽  
G. Rivera
Keyword(s):  
Clinical Trials ◽  
Natural Products ◽  
Drug Design ◽  
Anticancer Drug

scholarly journals Computer-Aided Drug Design (CADD) to De-Orphanize Marine Molecules: Finding Potential Therapeutic Agents for Neurodegenerative and Cardiovascular Diseases

Marine Drugs ◽  
2022 ◽  
Vol 20 (1) ◽  
pp. 53
Author(s):  
Laura Llorach-Pares ◽  
Alfons Nonell-Canals ◽  
Conxita Avila ◽  
Melchor Sanchez-Martinez
Keyword(s):  
Natural Products ◽  
Drug Design ◽  
Therapeutic Potential ◽  
Marine Invertebrate ◽  
In Silico Analysis ◽  
New Drugs ◽  
Computer Aided Drug Design ◽  
Marine Habitats ◽  
Computer Aided ◽  
Promising Line

Computer-aided drug design (CADD) techniques allow the identification of compounds capable of modulating protein functions in pathogenesis-related pathways, which is a promising line on drug discovery. Marine natural products (MNPs) are considered a rich source of bioactive compounds, as the oceans are home to much of the planet’s biodiversity. Biodiversity is directly related to chemodiversity, which can inspire new drug discoveries. Therefore, natural products (NPs) in general, and MNPs in particular, have been used for decades as a source of inspiration for the design of new drugs. However, NPs present both opportunities and challenges. These difficulties can be technical, such as the need to dive or trawl to collect the organisms possessing the compounds, or biological, due to their particular marine habitats and the fact that they can be uncultivable in the laboratory. For all these difficulties, the contributions of CADD can play a very relevant role in simplifying their study, since, for example, no biological sample is needed to carry out an in-silico analysis. Therefore, the amount of natural product that needs to be used in the entire preclinical and clinical study is significantly reduced. Here, we exemplify how this combination between CADD and MNPs can help unlock their therapeutic potential. In this study, using a set of marine invertebrate molecules, we elucidate their possible molecular targets and associated therapeutic potential, establishing a pipeline that can be replicated in future studies.

scholarly journals Modeling and synthesis of antiplasmodial chromones, chromanones and chalcones based on natural products of Kenya

2018 ◽  
Vol 16 (1) ◽  
pp. 8-21
Author(s):  
MANYIM SCOLASTICA ◽  
ALBERT J. NDAKALA ◽  
SOLOMON DERESE
Keyword(s):  
Natural Products ◽  
Drug Design ◽  
Active Site ◽  
Docking Studies ◽  
Moderate Activity ◽  
Vigorous Activity ◽  
Structure Based Drug Design ◽  
Web Based ◽  
Ic50 Values ◽  
Accessible Form

Scolastica M, Ndakala AJ, Derese S. 2018. Modeling and synthesis of antiplasmodial chromones, chromanones and chalcones based on natural products of Kenya. Biofarmasi J Nat Prod Biochem 16: 8-21. Despite numerous research that has been done on plants of Kenya resulting in the isolation of thousands of natural products, data on these natural products are not systematically organized in a readily accessible form. This has urged the construction of a web-based database of natural products of Kenya. The database is named Mitishamba and is hosted at http://mitishamba.uonbi.ac.ke. The Mitishamba database was queried for chromones, chromanones, and chalcones that were subjected to structure-based drug design using Fred (OpenEye) docking utility program with 1TV5 PDB structure of the PfDHODH receptor to identify complex of ligands that bind with the active site. Ligand-based drug design (Shape and electrostatics comparison) was also done on the ligands against query A77 1726 (38) (the ligand that co-crystallized with PfDHODH receptor) using ROCS and EON programs, respectively, of OpenEye suite. There was a substantial similarity among the top performing ligands in the docking studies with shape and electrostatic comparison that led to the identification of compounds of interest which were targeted for synthesis and antiplasmodial assay. In this study, a chromanone (7-hydroxy-2-(4-methoxyphenyl) chroman-4-one (48)) and two intermediate chalcones (2',4'-dihydroxy-4-methoxychalcone (45) and 2’,4’-dihydroxy-4-chlorochalcone (47)), were synthesized and subjected to antiplasmodial assay. Among these substances, 45 showed vigorous activity, whereas 47 and 48 had moderate activity against the chloroquine resistant K1 strain of P. falciparum with IC50 values of 4.56±1.66, 17.62 ± 5.94 and 18.01 ±1.66 µg/ml, respectively. Since the synthesized compounds showed antiplasmodial potential, there is a need for further computational refinement of these compounds to optimize their antiplasmodial activity.

“Natural Products Chemistry and Drug Design - 2020”

2020 ◽  
Vol 18 (1) ◽  
pp. 3-4
Author(s):  
Rajesh Pandiyan ◽  
M. Sridhar Muthusami ◽  
Saravanan Ganapathy ◽  
Hariprasath Lakshmanan
Keyword(s):  
Natural Products ◽  
Drug Design ◽  
Natural Products Chemistry

scholarly journals Impact of Molybdenum Compounds as Anticancer Agents

2019 ◽  
Vol 2019 ◽  
pp. 1-9
Author(s):  
Ayodele T. Odularu ◽  
Peter A. Ajibade ◽  
Johannes Z. Mbese
Keyword(s):  
Breast Cancer ◽  
Drug Design ◽  
Combination Therapy ◽  
Physicochemical Properties ◽  
Case Studies ◽  
Anticancer Drug ◽  
Oesophageal Cancer ◽  
Anticancer Agents ◽  
Cancer Disease ◽  
Molybdenum Compound

The aim of this mini review was to report the molybdenum compound intervention to control cancer disease. The intervention explains its roles and progress from inorganic molybdenum compounds via organomolybdenum complexes to its nanoparticles to control oesophageal cancer and breast cancer as case studies. Main contributions of molybdenum compounds as anticancer agents could be observed in their nanofibrous support with suitable physicochemical properties, combination therapy, and biosensors (biomarkers). Recent areas in anticancer drug design, which entail the uses of selected targets, were also surveyed and proposed.

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