Structure-Astringency Relationship of Anacardic Acids from Cashew Apple (Anacardium Occidentale L.)

10.26434/chemrxiv.12336704.v1 ◽

2020 ◽

Author(s):

Edy Brito ◽

Liana Mendes ◽

Deborah Garruti ◽

Guilherme Zocolo ◽

Marcelo Lima

Keyword(s):

In Silico ◽

Steric Factor ◽

Anacardium Occidentale ◽

Aliphatic Chain ◽

Point Scale ◽

Anacardic Acids ◽

Cashew Apple ◽

Before And After ◽

Relationship Of

Cashew apple presents a characteristic astringency. However, the compounds responsible for this characteristic were not described yet. A cashew apple extract was added to a BSA solution and the compounds before and after precipitation were analyzed by UPLC-QTOF/MSE. The extract astringency was measured on a 5-point scale (0: non astringent and 4: extremely astringent). Among the phenolics detected anacardic acids were identified and evaluated for their astringent effect. In the sensorial tests the cashew apple extract was considered very astringent (average of 2.5). A mixture of anacardic acids, had an average of 1.76 (astringent). The three isolated anacardic acids were evaluated. The in silicoexperiments were performed to analyze mainly the steric factor associated to the binding. The sensory results were confirmed by in silico analysis, indicating that a higher unsaturation degree of the aliphatic chain leads to an astringency increase.

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Locating Al in the DABCO catalyst before and after Al extraction

Proceedings, annual meeting, Electron Microscopy Society of America ◽

10.1017/s0424820100174461 ◽

1990 ◽

Vol 48 (4) ◽

pp. 265-267

Author(s):

Kathleen B. Reuter

Keyword(s):

Active Site ◽

Inverse Relationship ◽

Transverse Direction ◽

Reaction Rate ◽

Acid Phosphate ◽

Fracture Surfaces ◽

Al Content ◽

Before And After ◽

Relationship Of

The reaction rate and efficiency of piperazine to 1,4-diazabicyclo-octane (DABCO) depends on the Si/Al ratio of the MFI topology catalysts. The Al was shown to be the active site, however, in the Si/Al range of 30-200 the reaction rate increases as the Si/Al ratio increases. The objective of this work was to determine the location and concentration of Al to explain this inverse relationship of Al content with reaction rate.Two silicalite catalysts in the form of 1/16 inch SiO2/Al2O3 bonded extrudates were examined: catalyst A with a Si/Al of 83; and catalyst B, the acid/phosphate Al extracted form of catalyst A, with a Si/Al of 175. Five extrudates from each catalyst were fractured in the transverse direction and particles were obtained from the fracture surfaces near the center of the extrudate diameter. Particles were also obtained from the outside surfaces of five extrudates.

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In Silico Molecular Docking and Molecular Dynamic Simulation of Potential Inhibitors of 3C-like Main Proteinase (3CLpro) from Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) Using Selected African Medicinal Plants

10.26434/chemrxiv.12480434.v1 ◽

2020 ◽

Author(s):

Sahar Qazi ◽

Mustafa Alhaji Isa ◽

Adam Mustapha ◽

Khalid Raza ◽

Ibrahim Alkali Allamin ◽

...

Keyword(s):

Molecular Docking ◽

Severe Acute Respiratory Syndrome ◽

In Silico ◽

Md Simulation ◽

Binding Energies ◽

Anacardium Occidentale ◽

Upper Respiratory Tract ◽

Ligand Complex ◽

In Silico Docking ◽

Main Protease

The Severe Acute Respiratory Syndrome 2 (SARS-CoV-2) is an infectious virus that causes mild to severe life-threatening upper respiratory tract infection. The virus emerged in Wuhan, China in 2019, and later spread across the globe. Its genome has been completely sequenced and based on the genomic information, the virus possessed 3C-Like Main Protease (3CLpro), an essential multifunctional enzyme that plays a vital role in the replication and transcription of the virus by cleaving polyprotein at eleven various sites to produce different non-structural proteins. This makes the protein an important target for drug design and discovery. Herein, we analyzed the interaction between the 3CLpro and potential inhibitory compounds identified from the extracts of Zingiber offinale and Anacardium occidentale using in silico docking and Molecular Dynamics (MD) Simulation. The crystal structure of SARS-CoV-2 main protease in complex with 02J (5-Methylisoxazole-3-carboxylic acid) and PEJ (composite ligand) (PDB Code: 6LU7,2.16Å) retrieved from Protein Data Bank (PDB) and subject to structure optimization and energy minimization. A total of twenty-nine compounds were obtained from the extracts of Zingiber offinale and the leaves of Anacardium occidentale. These compounds were screened for physicochemical (Lipinski rule of five, Veber rule, and Egan filter), Pan-Assay Interference Structure (PAINS), and pharmacokinetic properties to determine the Pharmaceutical Active Ingredients (PAIs). Of the 29 compounds, only nineteen (19) possessed drug-likeness properties with efficient oral bioavailability and less toxicity. These compounds subjected to molecular docking analysis to determine their binding energies with the 3CLpro. The result of the analysis indicated that the free binding energies of the compounds ranged between ˗5.08 and -10.24kcal/mol, better than the binding energies of 02j (-4.10kcal/mol) and PJE (-5.07kcal.mol). Six compounds (CID_99615 = -10.24kcal/mol, CID_3981360 = 9.75kcal/mol, CID_9910474 = -9.14kcal/mol, CID_11697907 = -9.10kcal/mol, CID_10503282 = -9.09kcal/mol and CID_620012 = -8.53kcal/mol) with good binding energies further selected and subjected to MD Simulation to determine the stability of the protein-ligand complex. The results of the analysis indicated that all the ligands form stable complexes with the protein, although, CID_9910474 and CID_10503282 had a better stability when compared to other selected phytochemicals (CID_99615, CID_3981360, CID_620012, and CID_11697907).

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In Silico Molecular Docking and Molecular Dynamic Simulation of Potential Inhibitors of 3C-like Main Proteinase (3CLpro) from Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) Using Selected African Medicinal Plants

10.26434/chemrxiv.12480434 ◽

2020 ◽

Author(s):

Sahar Qazi ◽

Mustafa Alhaji Isa ◽

Adam Mustapha ◽

Khalid Raza ◽

Ibrahim Alkali Allamin ◽

...

Keyword(s):

Molecular Docking ◽

Severe Acute Respiratory Syndrome ◽

In Silico ◽

Md Simulation ◽

Binding Energies ◽

Anacardium Occidentale ◽

Upper Respiratory Tract ◽

Ligand Complex ◽

In Silico Docking ◽

Main Protease

The Severe Acute Respiratory Syndrome 2 (SARS-CoV-2) is an infectious virus that causes mild to severe life-threatening upper respiratory tract infection. The virus emerged in Wuhan, China in 2019, and later spread across the globe. Its genome has been completely sequenced and based on the genomic information, the virus possessed 3C-Like Main Protease (3CLpro), an essential multifunctional enzyme that plays a vital role in the replication and transcription of the virus by cleaving polyprotein at eleven various sites to produce different non-structural proteins. This makes the protein an important target for drug design and discovery. Herein, we analyzed the interaction between the 3CLpro and potential inhibitory compounds identified from the extracts of Zingiber offinale and Anacardium occidentale using in silico docking and Molecular Dynamics (MD) Simulation. The crystal structure of SARS-CoV-2 main protease in complex with 02J (5-Methylisoxazole-3-carboxylic acid) and PEJ (composite ligand) (PDB Code: 6LU7,2.16Å) retrieved from Protein Data Bank (PDB) and subject to structure optimization and energy minimization. A total of twenty-nine compounds were obtained from the extracts of Zingiber offinale and the leaves of Anacardium occidentale. These compounds were screened for physicochemical (Lipinski rule of five, Veber rule, and Egan filter), Pan-Assay Interference Structure (PAINS), and pharmacokinetic properties to determine the Pharmaceutical Active Ingredients (PAIs). Of the 29 compounds, only nineteen (19) possessed drug-likeness properties with efficient oral bioavailability and less toxicity. These compounds subjected to molecular docking analysis to determine their binding energies with the 3CLpro. The result of the analysis indicated that the free binding energies of the compounds ranged between ˗5.08 and -10.24kcal/mol, better than the binding energies of 02j (-4.10kcal/mol) and PJE (-5.07kcal.mol). Six compounds (CID_99615 = -10.24kcal/mol, CID_3981360 = 9.75kcal/mol, CID_9910474 = -9.14kcal/mol, CID_11697907 = -9.10kcal/mol, CID_10503282 = -9.09kcal/mol and CID_620012 = -8.53kcal/mol) with good binding energies further selected and subjected to MD Simulation to determine the stability of the protein-ligand complex. The results of the analysis indicated that all the ligands form stable complexes with the protein, although, CID_9910474 and CID_10503282 had a better stability when compared to other selected phytochemicals (CID_99615, CID_3981360, CID_620012, and CID_11697907).

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Synthesis, characterization and structure–activity relationship of non-linear optical response of chalcone derivatives with in silico insights

Chemical Papers ◽

10.1007/s11696-020-01487-6 ◽

2021 ◽

Author(s):

Prashant Rai ◽

Prajal Chettri ◽

Swayamsiddha Kar ◽

Malhar Anupam Nagar ◽

Shailesh Srivastava ◽

...

Keyword(s):

In Silico ◽

Optical Response ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Chalcone Derivatives ◽

Structure Activity ◽

Non Linear ◽

Linear Optical ◽

Relationship Of

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Real-world effectiveness and tolerability of Zelesse cream® for treating vulvovaginitis in adult women: an observational, prospective study

Journal of International Medical Research ◽

10.1177/03000605211013226 ◽

2021 ◽

Vol 49 (5) ◽

pp. 030006052110132

Author(s):

Ana Rosa Masero ◽

Luís Manuel San Frutos ◽

Ernesto Vizcaíno ◽

María Palma ◽

Syra Velasco-Ortega ◽

...

Keyword(s):

Antimicrobial Therapy ◽

Vaginal Discharge ◽

Signs And Symptoms ◽

Controlled Trials ◽

Adult Women ◽

Global Score ◽

Point Scale ◽

Vaginal Cream ◽

Before And After ◽

Larger Sample

Objective To assess the efficacy, acceptability, and tolerability of a vaginal cream based on plant extracts for treating signs and symptoms of vulvovaginitis (VV) (Zelesse cream®), either as monotherapy (non-infectious VV) or adjuvant to antimicrobial therapy (infectious VV). Methods This prospective, observational, multicenter study included women who attended outpatient offices for VV. The severity of signs (vaginal discharge, erythema, and edema) and symptoms (pruritus, burning, and dysuria) was assessed before and after 15±5 days of daily treatment with Zelesse cream on a 4-point scale (18-point global score). Results The study included 58 women aged 43.0±13.2 years, including 42 who were treated with Zelesse cream only and 16 who used Zelesse cream as adjuvant to antimicrobial therapy. All participants showed significantly reduced scores and absolute prevalence of individual signs and symptoms in both groups. Similarly, the median signs/symptoms decreased by 4.0 and 8.0 points in women using Zelesse only and those using Zelesse plus antimicrobial therapy, respectively. This product was well tolerated and had high acceptability. Conclusions Zelesse cream relieves signs and symptoms of VV, either as monotherapy in non-infectious VV or as adjuvant to antimicrobial therapy in infectious VV. Future randomized, placebo-controlled trials with larger sample sizes are warranted.

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Richard Scheringer, the KPD and the Politics of Class and Nation in Germany, 1922–1969

Contemporary European History ◽

10.1017/s0960777305002481 ◽

2005 ◽

Vol 14 (3) ◽

pp. 317-346 ◽

Cited By ~ 2

Author(s):

TIMOTHY S. BROWN

Keyword(s):

Interwar Period ◽

Third Reich ◽

Radical Right ◽

High Profile ◽

Army Officer ◽

Modern Germany ◽

Before And After ◽

The Third Reich ◽

Relationship Of ◽

The Relationship

This article examines the life and times of Richard Scheringer, an army officer and supporter of Adolf Hitler who became famous during the early 1930s for his high-profile conversion to communism. Known in the closing years of the Weimar Republic as a point-man for Communist efforts to win support from the radical right, Scheringer survived the Third Reich to become a leading figure in the postwar Communist Party. His well-documented but little-studied career, bridging critical caesurae of modern Germany history, highlights the unique political constellation of the interwar period, demonstrating fundamental continuities in the relationship of German communism to the nation before and after 1945.

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Relationship of tumor load parameters before and after autologous stem cell transplantation with clinical prognosis in transplant-eligible patients with multiple myeloma: a retrospective analysis

Leukemia Research ◽

10.1016/j.leukres.2021.106750 ◽

2021 ◽

pp. 106750

Author(s):

Daisuke Minakata ◽

Shin-ichiro Fujiwara ◽

Rui Murahashi ◽

Hirotomo Nakashima ◽

Sae Matsuoka ◽

...

Keyword(s):

Multiple Myeloma ◽

Stem Cell ◽

Stem Cell Transplantation ◽

Retrospective Analysis ◽

Cell Transplantation ◽

Autologous Stem Cell Transplantation ◽

Clinical Prognosis ◽

Before And After ◽

Tumor Load ◽

Relationship Of

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RATIONALE FOR MONITORING GROUNDWATER LEVELS IN THE REHABILITATED PEATLANDS OF PRIPYAT POLESIE

Nature Management ◽

10.47612/2079-3928-2020-2-33-43 ◽

2020 ◽

pp. 33-43

Author(s):

Olga N. Ratnicava ◽

Irina P. Lisitsyna ◽

Inna V. Аgeichik

Keyword(s):

Field Studies ◽

Natural State ◽

Groundwater Levels ◽

Discharge Water ◽

Peat Deposits ◽

Disturbed Areas ◽

Key Points ◽

Before And After ◽

Vegetation Maps ◽

Relationship Of

Based on studies of geomorphology, stratigraphy, hydrology, various maps of Polesie, zones of influence of amelioration canals, vegetation maps, modern satellite images, as well as field studies of peatlands of Pripyat Polesie, two independent drainage systems have been identified, with a network of amelioration canals that intensively discharge water into the rivers Stwiga and Ybort`. Maps of key points were built In GIS-format, on which five sites were laid in the field within the Mezhch and Neresnya peat deposits for further long-term monitoring of GWL parameters. The locations of the sensors installation are based on the relationship of bog phytocenoses with the average annual GWL values and the amplitude of their fluctuations. Analysis of the GWL parameters before and after environmental rehabilitation measures will allow assessing the effectiveness of planned measures in disturbed areas and obtaining new data on areas of peat deposits in their natural state.

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