ADME/toxicity prediction and antitumor activity of novel nitrogenous heterocyclic compounds designed by computer targeting of alkylglycerone phosphate synthase

Oncology Letters
Yu ZhuPing Yang

Abstract

Alkylglycerone phosphate synthase (AGPS) is an oncogene and can be considered as an antitumor drug target. The aim of the present study was to design novel nitrogenous heterocyclic compound improving targetability by computer-aided drug design technology targeting AGPS. A total of 12 nitrogenous heterocyclic compounds were designed and predicted the absorption, distribution, metabolism and excretion parameters/toxicity. Their activity in terms of proliferation inhibition, cell cycle arrest and apoptosis induction was then measured using an MTS assay and a high-content screening system in U251 cells. The results showed that anti-glioma activity was present in compounds N4, N5, N6, N7, N8 and N12, which was in accordance with the computer prediction. Therefore, these compounds may be suitable for the development of a novel glioma therapeutic drug.

References

Jun 1, 2001·European Journal of Pharmaceutical Sciences : Official Journal of the European Federation for Pharmaceutical Sciences·R GomeniA Bye
Jun 20, 2013·Journal of Chemical Information and Modeling·Koteswara Rao ValasaniShirley Shidu Yan
Sep 26, 2013·Current Medicinal Chemistry·Madhu Babu BattuPerumal Yogeeswari
Dec 30, 2014·Tumour Biology : the Journal of the International Society for Oncodevelopmental Biology and Medicine·Yu ZhuPing Yang
Jun 21, 2015·International Journal of Immunopathology and Pharmacology·Zhi CaiXiaojing Fu
Sep 1, 2015·ACS Chemical Biology·Valentina PianoAndrea Mattevi
Aug 6, 2016·Molecular Informatics·Kely Medeiros TurraKerly Fernanda Mesquita Pasqualoto
Apr 6, 2017·Biomedicine & Pharmacotherapy = Biomédecine & Pharmacothérapie·Nanbu WangYongqi Fang
Apr 21, 2017·Cell Death & Disease·Manuela SilginerPatrick Roth
Apr 22, 2017·Journal of Neuropathology and Experimental Neurology·Heather AmesFausto J Rodriguez

❮ Previous
Next ❯

Citations

Aug 3, 2021·ACS Omega·Shubhranshu Shekhar ChoudhuryHimansu S Biswal
Oct 1, 2021·The Protein Journal·Preantha PoonanMahmoud E S Soliman

❮ Previous
Next ❯

Software Mentioned

Graphpad Prism
GraphPad
LigPrep
ChemOffice
Discovery Studio
Discovery
ChemBio3D Ultra
QikProp
SPSS
CDOCKER

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.