2150-37-0Relevant articles and documents
Molecular modeling studies and: In vitro screening of dihydrorugosaflavonoid and its derivatives against Mycobacterium tuberculosis
Puranik, Ninad V.,Srivastava, Pratibha,Swami, Sagar,Choudhari, Amit,Sarkar, Dhiman
, p. 10634 - 10643 (2018)
Novel drug regimens against tuberculosis (TB) are urgently needed and may be developed by targeting essential enzymes of Mtb that sustain the pathogenicity of tuberculosis. In the present investigation, series of compounds (5a-f and 6a-f) based on a naturally occurring rugosaflavonoid moiety were evaluated by in silico molecular modeling studies against β-ketoacyl-ACP reductase (MabA) (PDB ID: IUZN) and pantothenate kinase (PanK) (PDB ID: 3AF3). Compounds 5a, 5c, 5d, and 6c, which had docking scores of -8.29, -8.36, -8.17 and -7.39 kcal mol-1, respectively, displayed interactions with MabA that were better than those of isoniazid (-6.81 kcal mol-1). Similarly, compounds 5a, 5c, 5d, and 6c, which had docking scores of -7.55, -7.64, -7.40 and -6.7 kcal mol-1, respectively, displayed interactions with PanK that were comparable to those of isoniazid (-7.64 kcal mol-1). Because of their docking scores, these compounds were screened in vitro against Mycobacterium tuberculosis H37Ra (Mtb) using an XRMA protocol. Among the screened compounds, the dihydrorugosaflavonoid derivatives 5a, 5c, and 5d had IC50 values of 12.93, 8.43 and 11.3 μg mL-1, respectively, and exhibited better inhibitory activity than the parent rugosaflavonoid derivatives. The rugosaflavonoid derivative 6c had an IC50 value of 17.57 μg mL-1. The synthesized compounds also displayed inhibitory activity against the Gram-positive bacteria Bacillus subtilis and Staphylococcus aureus. The present study will be helpful for the further development of these molecules into antitubercular lead candidates.
Investigations on the Photochemical Reaction Mechanisms of Selected Dibenzoylmethane Compounds
Wang, Junxiao,Guo, Yan,Wang, Jialin,Ma, Jiani
supporting information, p. 7594 - 7602 (2021/06/21)
In this work, combined time-resolved spectroscopies of femtosecond transient absorption, nanosecond transient absorption, and DFT calculations were performed to unravel the photocyclization reaction mechanisms of selected dibenzoylmethane (DBM) derivatives, including 2-chloro-1,3-diphenylpropan-1,3-dione (1a), 2-chloro-1-(3,5-dimethoxyphenyl)-3-phenylpropan-1,3-dione (1b), 2-chloro-2-fluoro-1,3-diphenylpropan-1,3-dione (1c), and 2-chloro-2-fluoro-1,3-di(4-methoxyphenyl)propan-1,3-dione (1d). Photocyclization reaction mechanisms for 1a and 1b are similar, where a C-Cl heterolysis occurs yielding an α-ketocation intermediate, followed by cyclization to generate the cation species. On the other hand, 1c and 1d undergo dechlorination primarily producing a radical species, which further experiences cyclization yielding cyclized radical species. The dominant factor leading to the different reaction mechanisms is the involvement of a fluorine atom bonded at α-C. Due to the meta-effect, the p-methoxy substitution on the benzene ring inhibits the photocyclization reaction and reduces the yield of photocyclization.
ANTIVIRAL COMPOUNDS AND THEIR USE
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Paragraph 0081, (2021/04/10)
The invention relates to compounds that have antiviral activity, particularly 4-oxochromane derivatives that have antiviral activity against viruses of the Family Flaviviridae. Methods of treating viruses with the 4-oxochromane compounds, particularly viruses of the Family Flaviviridae, are also described.
Synthesis of Some Aromatic and Aliphatic Esters Using WO3/ZrO2 Solid Acid Catalyst under Solvent Free Conditions
Guguloth, Vijaya Charan,Battu, Satyanarayana
, p. 2153 - 2157 (2020/09/16)
A simple method is delineated for the synthesis of substituted ester products in superior yields by esterification reaction under solvent unbound condition using tungsten upgraded ZrO2 solid acid catalyst at 353 K. The WO3/ZrO2 catalyst has been prepared by using impregnation method followed by calcination at 923 K over a period of 6 h in air atmosphere. SEM, XRD, FTIR, and BET surface area techniques were used to categorize this catalyst. Zirconia has both acidic and basic possessions which can be changed by incorporating suitable promoter atom like tungsten which in turn increases the surface area thereby enhancing the surface acidity. Impregnation of W6+ ions exhibits a strong influence on phase modification of zirconia from thermodynamically solid monoclinic to metastable tetragonal phase. Amalgamation of promoter W6+ will stabilize tetragonal phase which is active in catalyzing reactions. In esterification reaction WO3/ZrO2 catalyst was found to be stable, efficient and environmental friendly, effortlessly recovered by filtration, excellent yield of product and can be reusable efficiently.