scholarly journals Studi In Silico Bioaktivitas Antikanker Senyawa Aktif Dalam Minyak Biji Buah Wali [Brucea javanica (L.) Merr]

2020 ◽  
Vol 1 (2) ◽  
pp. 26-29
Author(s):  
Agus Dwi Ananto
Keyword(s):  
Binding Energy ◽  
Stearic Acid ◽  
Palmitic Acid ◽  
In Silico ◽  
Seed Oil ◽  
Enoic Acid ◽  
Hexadecanoic Acid ◽  
Anticancer Activities ◽  
Brucea Javanica ◽  
Lower Binding Energy

Insilico study of anticancer bioactivity in oil of “buah wali” [Brucea javanica (L.) Merr] has been successfully carried out. “Buah Wali” (Brucea javanica (L.) Merr) is known to treat various diseases such as diabetes, diarrhea, and malaria. In addition, “buah wali” seeds are supported to have antidiabetic, antioxidant, and anticancer activities. The stages of the study began by taking a sample of “buah wali”seeds, then extracted to get oil of “buah wali”. While GC-MS analysis resulted Octadec-9-enoic acid (56.25%), palmitic acid (13.82%), stearic acid (10.57%), and acids -9-octadecanoate (5.91%) were found as the major components of the seed oil. Based on these compounds, docking molecular was carried out to find anticancer bioactivity. The results obtained are compounds that have lower binding energy than the native ligands [Octadec-9-enoic acid (-72.4518), hexadecanoic acid (-70.2136), octadecanoic (-72.2362).

Lead Molecule Prediction and Characterization for Designing MERS-CoV 3C-like Protease Inhibitors: An In silico Approach

2018 ◽  
Vol 15 (1) ◽  
pp. 82-88 ◽  
Author(s):  
Md. Mostafijur Rahman ◽  
Md. Bayejid Hosen ◽  
M. Zakir Hossain Howlader ◽  
Yearul Kabir
Keyword(s):  
Binding Energy ◽  
Middle East ◽  
Virtual Screening ◽  
In Silico ◽  
Screening Method ◽  
Middle East Respiratory Syndrome ◽  
Cytochrome P450 Enzymes ◽  
Drug Molecules ◽  
Essential Enzyme ◽  
Reduced Toxicity

Background: 3C-like protease also called the main protease is an essential enzyme for the completion of the life cycle of Middle East Respiratory Syndrome Coronavirus. In our study we predicted compounds which are capable of inhibiting 3C-like protease, and thus inhibit the lifecycle of Middle East Respiratory Syndrome Coronavirus using in silico methods. </P><P> Methods: Lead like compounds and drug molecules which are capable of inhibiting 3C-like protease was identified by structure-based virtual screening and ligand-based virtual screening method. Further, the compounds were validated through absorption, distribution, metabolism and excretion filtering. Results: Based on binding energy, ADME properties, and toxicology analysis, we finally selected 3 compounds from structure-based virtual screening (ZINC ID: 75121653, 41131653, and 67266079) having binding energy -7.12, -7.1 and -7.08 Kcal/mol, respectively and 5 compounds from ligandbased virtual screening (ZINC ID: 05576502, 47654332, 04829153, 86434515 and 25626324) having binding energy -49.8, -54.9, -65.6, -61.1 and -66.7 Kcal/mol respectively. All these compounds have good ADME profile and reduced toxicity. Among eight compounds, one is soluble in water and remaining 7 compounds are highly soluble in water. All compounds have bioavailability 0.55 on the scale of 0 to 1. Among the 5 compounds from structure-based virtual screening, 2 compounds showed leadlikeness. All the compounds showed no inhibition of cytochrome P450 enzymes, no blood-brain barrier permeability and no toxic structure in medicinal chemistry profile. All the compounds are not a substrate of P-glycoprotein. Our predicted compounds may be capable of inhibiting 3C-like protease but need some further validation in wet lab.

scholarly journals Metabolites Secreted by Bovine Embryos In Vitro Predict Pregnancies That the Recipient Plasma Metabolome Cannot, and Vice Versa

Metabolites ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 162
Author(s):  
Enrique Gomez ◽  
Nuria Canela ◽  
Pol Herrero ◽  
Adrià Cereto ◽  
Isabel Gimeno ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Stearic Acid ◽  
Palmitic Acid ◽  
Hippuric Acid ◽  
Culture Media ◽  
Capric Acid ◽  
Glyceryl Monostearate ◽  
Invasive Approach ◽  
Hydrocinnamic Acid

This work describes the use of mass spectrometry-based metabolomics as a non-invasive approach to accurately predict birth prior to embryo transfer (ET) starting from embryo culture media and plasma recipient. Metabolomics was used here as a predictive platform. Day-6 in vitro produced embryos developed singly in modified synthetic oviduct fluid culture medium (CM) drops for 24 h were vitrified as Day-7 blastocysts and transferred to recipients. Day-0 and Day-7 recipient plasma (N = 36 × 2) and CM (N = 36) were analyzed by gas chromatography coupled to the quadrupole time of flight mass spectrometry (GC-qTOF). Metabolites quantified in CM and plasma were analyzed as a function to predict pregnancy at Day-40, Day-62, and birth (univariate and multivariate statistics). Subsequently, a Boolean matrix (F1 score) was constructed with metabolite pairs (one from the embryo, and one from the recipient) to combine the predictive power of embryos and recipients. Validation was performed in independent cohorts of ETs analyzed. Embryos that did not reach birth released more stearic acid, capric acid, palmitic acid, and glyceryl monostearate in CM (i.e., (p < 0.05, FDR < 0.05, Receiver Operator Characteristic—area under curve (ROC-AUC)> 0.669). Within Holstein recipients, hydrocinnamic acid, alanine, and lysine predicted birth (ROC-AUC > 0.778). Asturiana de los Valles recipients that reached birth showed lower concentrations of 6-methyl-5-hepten-2-one, stearic acid, palmitic acid, and hippuric acid (ROC-AUC > 0.832). Embryonal capric acid and glyceryl-monostearate formed F1 scores generally >0.900, with metabolites found both to differ (e.g., hippuric acid, hydrocinnamic acid) or not (e.g., heptadecanoic acid, citric acid) with pregnancy in plasmas, as hypothesized. Efficient lipid metabolism in the embryo and the recipient can allow pregnancy to proceed. Changes in phenolics from plasma suggest that microbiota and liver metabolism influence the pregnancy establishment in cattle.

scholarly journals P-selectin is acylated with palmitic acid and stearic acid at cysteine 766 through a thioester linkage

1993 ◽  
Vol 268 (15) ◽  
pp. 11394-11400 ◽  
Author(s):  
T. Fujimoto ◽  
E. Stroud ◽  
R.E. Whatley ◽  
S.M. Prescott ◽  
L. Muszbek ◽  
...  
Keyword(s):  
Stearic Acid ◽  
Palmitic Acid

Preparation and thermostability of hydrophobic modified nanocrystalline cellulose

2020 ◽  
Vol 0 (0) ◽  
Author(s):  
Junliang Lu ◽  
Jinyan Lang ◽  
Na Wang ◽  
Xinhui Wang ◽  
Ping Lan ◽  
...  
Keyword(s):  
Stearic Acid ◽  
Palmitic Acid ◽  
Lauric Acid ◽  
Morphological Structure ◽  
Strong Stability ◽  
Nanocrystalline Cellulose ◽  
Original Structure ◽  
Optimal Conditions ◽  
Reaction Conditions ◽  
New Approach

Abstract In this paper, we provide a new approach for the anionic modification and functional application of nanocellulose. The nanocrystalline cellulose (NCC) is prepared from microcrystalline cellulose (MCC) and modified by fatty acids (lauric acid, palmitic acid and stearic acid). Ammonium ceric sulfate or hydrogen peroxide/ferrous sulfate being used as an initiator, three kinds of modified nanocrystalline cellulose (MNCC) can be synthesized at low temperature. The terminology for these MNCC is L-MNCC (NCC modified by lauric acid), P-MNCC (NCC modified by palmitic acid) and S-MNCC (NCC modified by stearic acid). Compared with those existing synthesized methods, the reaction condition is mild, and the modified products show strong stability. It can be seen from morphological structure analysis and reaction conditions analysis of MNCC that the original structure of cellulose is changed slightly. And the optimal conditions for preparing MNCC are obtained. The best yields of L-MNCC, P-MNCC and S-MNCC are 54.2 %, 20.9 % and 14.5 %, respectively.

Anticancer activities of Zanthoxylum bungeanum seed oil on malignant melanoma

2019 ◽  
Vol 229 ◽  
pp. 180-189 ◽  
Author(s):  
Wenwen Pang ◽  
Shan Liu ◽  
Fangting He ◽  
Xinyang Li ◽  
Baloch Saira ◽  
...  
Keyword(s):  
Malignant Melanoma ◽  
Seed Oil ◽  
Anticancer Activities ◽  
Zanthoxylum Bungeanum

scholarly journals Fatty acid chemistry of Atrichum undulatum and Hypnum andoi

2012 ◽  
Vol 66 (2) ◽  
pp. 207-209 ◽  
Author(s):  
Boris Pejin ◽  
Ljubodrag Vujisic ◽  
Marko Sabovljevic ◽  
Vele Tesevic ◽  
Vlatka Vajs
Keyword(s):  
Fatty Acids ◽  
Gas Chromatography ◽  
Fatty Acid ◽  
Linoleic Acid ◽  
Stearic Acid ◽  
Palmitic Acid ◽  
Linolenic Acid ◽  
Essential Fatty Acids ◽  
Behenic Acid ◽  
Moss Species

The fatty acid composition of the moss species Atrichum undulatum (Hedw.) P. Beauv. (Polytrichaceae) and Hypnum andoi A.J.E. Sm. (Hypnaceae) collected in winter time were analyzed by gas chromatography (GC) and gas chromatography-mass spectrometry (GC-MS) as a contribution to their chemistry. Eight fatty acids were identified in the chloroform/methanol extract 1:1 of A. undulatum (linoleic acid 26.80%, palmitic acid 22.17%, ?-linolenic acid 20.50%, oleic acid 18.49%, arachidonic acid 6.21%, stearic acid 3.34%, cis-5,8,11,14,17-eicosapentaenoic acid 1.52% and behenic acid 1.01%), while six fatty acids were found in the same type of extract of H. andoi (palmitic acid 63.48%, erucic acid 12.38%, stearic acid 8.08%, behenic acid 6.26%, lignoceric acid 5.16% and arachidic acid 4.64%). According to this study, the moss A. undulatum can be considered as a good source of both essential fatty acids for humans (linoleic acid and ?-linolenic acid) during the winter.

scholarly journals Fatty Acid Esters of Hydroxy Fatty Acids (FAHFAs) Are Associated With Diet, BMI, and Age

2021 ◽  
Vol 8 ◽  
Author(s):  
Teresa Kellerer ◽  
Karin Kleigrewe ◽  
Beate Brandl ◽  
Thomas Hofmann ◽  
Hans Hauner ◽  
...  
Keyword(s):  
Fatty Acids ◽  
Weight Loss ◽  
Fatty Acid ◽  
Stearic Acid ◽  
Palmitic Acid ◽  
Fatty Acid Esters ◽  
Obese Patients ◽  
Hydroxy Stearic Acid ◽  
Diabetic Status ◽  
Acid Esters

Background: Fatty acid esters of hydroxy fatty acids (FAHFAs) are a group of fatty acids with potential anti-inflammatory and anti-diabetic effects. The blood levels of FAHFAs and their regulation in humans have hardly been studied.Objective: We aimed to investigate serum FAHFA levels in well-characterized human cohorts, to evaluate associations with age, sex, BMI, weight loss, diabetic status, and diet.Methods: We analyzed levels of stearic-acid-9-hydroxy-stearic-acid (9-SAHSA), oleic-acid-9-hydroxy-stearic-acid (9-OAHSA) and palmitic-acid-9-hydroxy-palmitic-acid (9-PAHPA) as well as different palmitic acid-hydroxy-stearic-acids (PAHSAs) by HPLC-MS/MS with the use of an internal standard in various cohorts: A cohort of different age groups (18–25y; 40–65y; 75–85y; Σn = 60); severely obese patients undergoing bariatric surgery and non-obese controls (Σn = 36); obese patients with and without diabetes (Σn = 20); vegetarians/vegans (n = 10) and omnivores (n = 9); and young men before and after acute overfeeding with saturated fatty acids (SFA) (n = 15).Results: Omnivores had substantially higher FAHFA levels than vegetarians/vegans [median (25th percentile; 75th percentile) tFAHFAs = 12.82 (7.57; 14.86) vs. 5.86 (5.10; 6.71) nmol/L; P &lt; 0.05]. Dietary overfeeding by supplementation of SFAs caused a significant increase within 1 week [median tFAHFAs = 4.31 (3.31; 5.27) vs. 6.96 (6.50; 7.76) nmol/L; P &lt; 0.001]. Moreover, obese patients had lower FAHFA levels than non-obese controls [median tFAHFAs = 3.24 (2.80; 4.30) vs. 5.22 (4.18; 7.46) nmol/L; P &lt; 0.01] and surgery-induced weight loss increased 9-OAHSA level while other FAHFAs were not affected. Furthermore, significant differences in some FAHFA levels were found between adolescents and adults or elderly, while no differences between sexes and between diabetic and non-diabetic individuals were detected.Conclusions: FAHFA serum levels are strongly affected by high SFA intake and reduced in severe obesity. Age also may influence FAHFA levels, whereas there was no detectable relation with sex and diabetic status. The physiological role of FAHFAs in humans remains to be better elucidated.Trial Registration: All studies referring to these analyses were registered in the German Clinical Trial Register (https://www.drks.de/drks_web/) with the numbers DRKS00009008, DRKS00010133, DRKS00006211, and DRKS00009797.

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