In 2021.0 MOL DIVERS published article about INTERMOLECULAR INTERACTIONS; VALIDATION; GENERATION; PREDICTION; INHIBITORS; DISCOVERY; DATABASE; PROGRAM; FAMILY; TOOL in [Vaz, W. F.; Napolitano, H. B.] Univ Estadual Goias, BR-75132400 Anapolis, Go, Brazil; [Vaz, W. F.] Inst Fed Educ Ciencia & Tecnol Mato Grosso, BR-78455000 Lucas Do Rio Verde, MT, Brazil; [Custodio, J. M. F.; D’Oliveira, G. D. C.; Filho, J. T. M.; Perez, C. N.] Univ Fed Goias, BR-74690900 Goiania, Go, Brazil; [Neves, B. J.; Andrade, C. H.] Univ Fed Goias, LabMol, Fac Farm, BR-74605170 Goiania, Go, Brazil; [Junior, P. S. C.] Univ Fed Mato Grosso do Sul, BR-79750000 Nova Andradina, MS, Brazil; [Silveira-Lacerda, E. P.] Univ Fed Goias, Inst Ciencias Biol, Lab Genet Mol & Citogenet, BR-74605170 Goiania, Go, Brazil in 2021.0, Cited 57.0. The Name is 3-Nitrobenzaldehyde. Through research, I have a further understanding and discovery of 99-61-6. COA of Formula: C7H5NO3
Cancer is one of the leading causes of death worldwide and requires intense and growing research investments from the public and private sectors. This is expected to lead to the development of new medicines. A determining factor in this process is the structural understanding of molecules with potential anticancer properties. Since the major compounds used in cancer therapies fail to encompass every spectrum of this disease, there is a clear need to research new molecules for this purpose. As it follows, we have studied the class of quinolinones that seem effective for such therapy. This paper describes the structural elucidation of a novel dihydroquinoline by single-crystal X-ray diffraction and spectroscopy characterization. Topology studies were carried through Hirshfeld surfaces analysis and molecular electrostatic potential map; electronic stability was evaluated from the calculated energy of frontier molecular orbitals. Additionally, in silico studies by molecular docking indicated that this dihydroquinoline could act as an anticancer agent due to their higher binding affinity with human aldehyde dehydrogenase 1A1 (ALDH 1A1). Tests in vitro were performed for VERO (normal human skin keratinocytes), B16F10 (mouse melanoma), and MDA-MB-231 (metastatic breast adenocarcinoma), and the results certified that compound as a potential anticancer agent. [GRAPHICS] .
COA of Formula: C7H5NO3. About 3-Nitrobenzaldehyde, If you have any questions, you can contact Vaz, WF; Custodio, JMF; D’Oliveira, GDC; Neves, BJ; Junior, PSC; Filho, JTM; Andrade, CH; Perez, CN; Silveira-Lacerda, EP; Napolitano, HB or concate me.
Reference:
Thiomorpholine – Wikipedia,
,Thiomorpholine | C4H9NS – PubChem