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Artificial Intelligence in Retrosynthesis Prediction and its Applications in Medicinal Chemistry.
J Med Chem
January 2025
Medicinal Chemistry and Bioinformatics Center, Shanghai Jiao Tong University School of Medicine, Shanghai 200025, China.
Retrosynthesis is a strategy to analyze the synthetic routes for target molecules in medicinal chemistry. However, traditional retrosynthesis predictions performed by chemists and rule-based expert systems struggle to adapt to the vast chemical space of real-world scenarios. Artificial intelligence (AI) has revolutionized retrosynthesis prediction in recent decades, significantly increasing the accuracy and diversity of predictions for target compounds.
View Article and Find Full Text PDFGenetic evidence for functions of Chloroplast CA in Pyropia yezoensis: decreased CCM but increased starch accumulation.
Adv Biotechnol (Singap)
April 2024
CAS and Shandong Province Key Laboratory of Experimental Marine Biology, Institute of Oceanology, Chinese Academy of Sciences, Qingdao, China.
In response to the changing intertidal environment, intertidal macroalgae have evolved complicated Ci utilization mechanisms. However, our knowledge regarding the CO concentrating mechanism (CCM) of macroalgae is limited. Carbonic anhydrase (CA), a key component of CCM, plays essential roles in many physiological reactions in various organisms.
View Article and Find Full Text PDFShould We Transplant Candidates With a Positive SARS-CoV-2 RT-PCR Test?
Transplantation
January 2025
Department of Hepatogastroenterology, Edouard Herriot University Hospital, University Lyon-1, Lyon, France.
Background: It remains unclear whether physicians should accept transplantation offers for candidates with a positive SARS-CoV-2 reverse transcription polymerase chain reaction test due to the potential risk of severe infection after initiating immunosuppressive therapy.
Methods: A multicenter observational study was conducted in 19 French solid organ transplantation units. Patients on the waiting list for liver or kidney transplants who had a positive SARS-CoV-2 reverse transcription polymerase chain reaction nasopharyngeal swab at the time of transplantation were recorded.
Experimental electronic structures of copper complexes with a biphenyldiimino dithioether - a model for blue copper proteins.
IUCrJ
March 2025
Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology in Bratislava, Radlinského 9, Bratislava, SK-81237, 81237, Slovakia.
The experimental electron density distributions in two coordination compounds - one with a central Cu(I) atom and the other with Cu(II), coordinated by the same biphenyldiimino dithioether (bite) type of ligand - have been obtained from high-resolution X-ray reflection data to model the possible electron predisposition for the redox reaction in blue copper proteins. The bite ligand has been adapted to the conformation required by the central atom.
View Article and Find Full Text PDFSpectrophotometric and computational characterization of charge transfer complex of selumetinib with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone and its utilization in developing an innovative green and high throughput microwell assay for analysis of bulk form and pharmaceutical formulation.
BMC Chem
January 2025
Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh, 11451, Saudi Arabia.
For paediatric patients suffering from neurofibromatosis, Selumetinib (SEL) is the only approved drug. Here an original ecofriendly and high pace method is introduced using 96- microwell spectrophotometric assay (MW-SPA) to measure SEL content in bulk and commercial pharmaceutical formulation (Koselugo capsules). This assay was relied on in-microwell formation of a coloured charge transfer complex (CTC) upon interaction of SEL with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ).
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