scholarly journals RP-18 TLC Chromatographic and Computational Study of Skin Permeability of Steroids

2021 ◽  
Vol 14 (7) ◽  
pp. 600
Author(s):  
Anna W. Weronika Sobanska ◽  
Jeremy Robertson ◽  
Elżbieta Brzezińska
Keyword(s):  
Chemical Synthesis ◽  
Thin Layer ◽  
Molar Volume ◽  
Surface Area ◽  
Reference Values ◽  
In Silico ◽  
Computational Study ◽  
Skin Permeability ◽  
Polar Surface Area ◽  
Simple Equations

The skin permeability of steroids, as investigated in this study, is important because some of these compounds are, or could, be used in preparations applied topically. Several models of skin permeability, involving thin layer chromatographic and calculated descriptors, were generated and validated using Kp reference values obtained in silico and then tested on a group of solutes whose experimental Kp values could be found (log Kpexp). The study established that the most applicable log Kp model is based on RP-18 thin layer chromatographic data (RM) and the calculated descriptors VM (molar volume) and PSA (polar surface area). Two less efficient, yet simple, equations based on PSA or VM combined with HD (H-donor count) can be used with caution for rapid, rough estimations of compounds’ skin permeability prior to their chemical synthesis.

scholarly journals Lomustine Analogous Drug Structures for Intervention of Brain and Spinal Cord Tumors: The Benefit of In Silico Substructure Search and Analysis

2013 ◽  
Vol 2013 ◽  
pp. 1-7
Author(s):  
Ronald Bartzatt
Keyword(s):  
Surface Area ◽  
Anticancer Agents ◽  
In Silico ◽  
Hierarchical Cluster ◽  
Oral Drug ◽  
Polar Surface Area ◽  
Area Formula ◽  
Mean Values ◽  
Polar Surface ◽  
The Central Nervous System

Lomustine is a nitrosourea anticancer agent shown to be effective for treatment of childhood medulloblastoma. In silico substructure searches produced 17 novel nitrosourea agents analogous to lumustine and retaining activity for DNA alkylation and cytotoxic activity. The mean values for Log P, polar surface area, formula weight, number of oxygens & nitrogens, and rotatable bonds were 2.524, 62.89 Anstroms2, 232.8, 5, and 2, respectively. All 17 agents have formula weight less than 450 and Log P less than 5, two criteria preferred for blood-brain barrier penetration. These agents have a polar surface area less than 90 Angstroms2. Each show zero violations of the Rule of five indicating favorable drug likeness and oral drug activity. Hierarchical cluster analysis indicated that 16 of the novel agents were highly similar to lomustine, save for agent 12 which bears a hydroxylated branched carbon substituent. A total of 17 novel anticancer agents were elucidated having molecular properties very effective for penetrating through the BBB and into the central nervous system. This study shows the effectiveness of in silico search and recognition of anticancer agents that are suitable for the clinical treatment of brain tumors.

Role of 4-O Galloylchlorogenic Acid in Lung Cancer- An Insilico Approach

2017 ◽  
Vol 9 (5) ◽  
Author(s):  
Jaynthy C. ◽  
N. Premjanu ◽  
Abhinav Srivastava
Keyword(s):  
Lung Cancer ◽  
Cell Proliferation ◽  
In Silico ◽  
Computational Study ◽  
Regulation Mechanism ◽  
Down Regulation ◽  
Fruit Extract ◽  
In Vitro Techniques ◽  
Discovery Studio

Cancer is a major disease with millions of patients diagnosed each year with high mortality around the world. Various studies are still going on to study the further mechanisms and pathways of the cancer cell proliferation. Fucosylation is one of the most important oligosaccharide modifications involved in cancer and inflammation. In cancer development increased core fucosylation by FUT8 play an important role in cell proliferation. Down regulation of FUT8 expression may help cure lung cancer. Therefore the computational study based on the down regulation mechanism of FUT8 was mechanised. Sapota fruit extract, containing 4-Ogalloylchlorogenic acid was used as the inhibitor against FUT-8 as target and docking was performed using in-silico tool, Accelrys Discovery Studio. There were several conformations of the docked result, and conformation 1 showed 80% dock score between the ligand and the target. Further the amino acids of the inhibitor involved in docking were studied using another tool, Ligplot. Thus, in-silico analysis based on drug designing parameters shows that the fruit extract can be studied further using in-vitro techniques to know its pharmacokinetics.

2,4-Dichloro-5-[(N-aryl/alkyl)sulfamoyl]benzoic Acid Derivatives: In Vitro Antidiabetic Activity, Molecular Modeling and In silico ADMET Screening

2019 ◽  
Vol 15 (2) ◽  
pp. 186-195 ◽  
Author(s):  
Samridhi Thakral ◽  
Vikramjeet Singh
Keyword(s):  
Molecular Docking ◽  
Benzoic Acid ◽  
Inhibitory Activity ◽  
In Silico ◽  
Computational Study ◽  
Antidiabetic Activity ◽  
Standard Drug ◽  
Benzoic Acid Derivatives ◽  
In Silico Admet ◽  
Inhibitory Potential

Background: Postprandial hyperglycemia can be reduced by inhibiting major carbohydrate hydrolyzing enzymes, such as α-glucosidase and α-amylase which is an effective approach in both preventing and treating diabetes. Objective: The aim of this study was to synthesize a series of 2,4-dichloro-5-[(N-aryl/alkyl)sulfamoyl] benzoic acid derivatives and evaluate α-glucosidase and α-amylase inhibitory activity along with molecular docking and in silico ADMET property analysis. Method: Chlorosulfonation of 2,4-dichloro benzoic acid followed by reaction with corresponding anilines/amines yielded 2,4-dichloro-5-[(N-aryl/alkyl)sulfamoyl]benzoic acid derivatives. For evaluating their antidiabetic potential α-glucosidase and α-amylase inhibitory assays were carried out. In silico molecular docking studies of these compounds were performed with respect to these enzymes and a computational study was also carried out to predict the drug-likeness and ADMET properties of the title compounds. Results: Compound 3c (2,4-dichloro-5-[(2-nitrophenyl)sulfamoyl]benzoic acid) was found to be highly active having 3 fold inhibitory potential against α-amylase and 5 times inhibitory activity against α-glucosidase in comparison to standard drug acarbose. Conclusion: Most of the synthesized compounds were highly potent or equipotent to standard drug acarbose for inhibitory potential against α-glucosidase and α-amylase enzyme and hence this may indicate their antidiabetic activity. The docking study revealed that these compounds interact with active site of enzyme through hydrogen bonding and different pi interactions.

In Silico Docking, ADMET and QSAR Study of few Antimalarial Phytoconstituents as Inhibitors of Plasmepsin II of P. falciparum Against Malaria

2020 ◽  
Vol 15 (3) ◽  
pp. 264-273
Author(s):  
Syeda Sabiha Salam ◽  
Pankaj Chetia ◽  
Devid Kardong
Keyword(s):  
Medicinal Plants ◽  
In Silico ◽  
Computational Study ◽  
Binding Energies ◽  
Eastern Region ◽  
Relationship Analysis ◽  
The North ◽  
North Eastern ◽  
Plasmepsin Ii ◽  
Antimalarial Compounds

Background: Malaria is endemic in various parts of India particularly in the North- Eastern states with Plasmodium falciparum-the most prevalent human malaria parasite. Plantderived compounds have always received tremendous importance in the area of drug discovery and development and scientific study of traditional medicinal plants are of great importance to mankind. Objective: The present work deals with the computational study of some antimalarial compounds obtained from a few medicinal plants used by the tribal inhabitants of the North-Eastern region of India for treating malaria. Methods: In silico methodologies were performed to study the ligand-receptor interactions. Target was identified based on the pharmacophore mapping approach. A total of 18 plant-derived compounds were investigated in order to estimate the binding energies of the compounds with their drug target through molecular docking using Autodock 4.2. ADMET filtering for determining the pharmacokinetic properties of the compounds was done using Mobyle@RPBS server. Subsequent Quantitative-Structure Activity Relationship analysis for bioactivity prediction (IC50) of the compounds was done using Easy QSAR 1.0. Results: The docking result identified Salannin to be the most potent Plasmepsin II inhibitor while the QSAR analysis identified Lupeol to have the least IC50 value. Most of the compounds have passed the ADME/Tox filtration. Conclusion: Salannin and Lupeol were found to be the most potent antimalarial compounds that can act as successful inhibitors against Plasmepsin II of P. falciparum. The compounds Salannin and Lupeol are found in Azadirachta indica and Swertia chirata plants respectively, abundantly available in the North-Eastern region of India and used by many inhabiting tribes for the treatment of malaria and its symptoms.

scholarly journals Simple Equations Pertaining to the Particle Number and Surface Area of Metallic, Polymeric, Lipidic and Vesicular Nanocarriers

2021 ◽  
Vol 89 (2) ◽  
pp. 15
Author(s):  
M. R. Mozafari ◽  
E. Mazaheri ◽  
K. Dormiani
Keyword(s):  
Drug Delivery ◽  
Surface Area ◽  
Particle Number ◽  
Analytical Techniques ◽  
Metallic Particles ◽  
Nutraceutical Compounds ◽  
Mathematical Formulas ◽  
Simple Equations

Introduction: Bioactive encapsulation and drug delivery systems have already found their way to the market as efficient therapeutics to combat infections, viral diseases and different types of cancer. The fields of food fortification, nutraceutical supplementation and cosmeceuticals have also been getting the benefit of encapsulation technologies. Aim: Successful formulation of such therapeutic and nutraceutical compounds requires thorough analysis and assessment of certain characteristics including particle number and surface area without the need to employ sophisticated analytical techniques. Solution: Here we present simple mathematical formulas and equations used in the research and development of drug delivery and controlled release systems employed for bioactive encapsulation and targeting the sites of infection and cancer in vitro and in vivo. Systems covered in this entry include lipidic vesicles, polymeric capsules, metallic particles as well as surfactant- and tocopherol-based micro- and nanocarriers.

scholarly journals How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: A computational study

2021 ◽  
Author(s):  
Matthew Quesne ◽  
C. Richard A. Catlow ◽  
Nora Henriette De Leeuw
Keyword(s):  
Carbon Dioxide ◽  
Transition Metal ◽  
Surface Properties ◽  
In Silico ◽  
Computational Study ◽  
Max Phase ◽  
Early Transition Metal ◽  
Silicon Carbides ◽  
Carbon Dioxide Hydrogenation ◽  
Early Transition

We present several in silico insights into the MAX-phase of early transition metal silicon carbides and explore how these affect carbon dioxide hydrogenation. Periodic desity functional methodology is applied to...

Efficient conversion of CO2 to methane using thin-layer SiOx matrix anchored nickel catalysts

2019 ◽  
Vol 43 (33) ◽  
pp. 13217-13224 ◽  
Author(s):  
Xieyi Huang ◽  
Peng Wang ◽  
Zhichao Zhang ◽  
Shaoning Zhang ◽  
Xianlong Du ◽  
...  
Keyword(s):  
Thin Layer ◽  
Specific Surface ◽  
Surface Area ◽  
Specific Surface Area ◽  
Geometric Structure ◽  
Nickel Catalysts ◽  
High Specific Surface Area ◽  
Efficient Conversion

Thin-layer SiOx matrix anchored nickel catalysts with high specific surface area and a unique electronic/geometric structure were fabricated for efficient CO2 methanation.

scholarly journals Assessment of oxygen-uptake efficiency slope in healthy children and children with heart disease: Generation of appropriate reference values for the OUES variable

2018 ◽  
Vol 26 (2) ◽  
pp. 177-184 ◽  
Author(s):  
Carlos AC Hossri ◽  
Isabela PM Alves de Souza ◽  
Joana ST de Oliveira ◽  
Luiz E Mastrocola
Keyword(s):  
Heart Disease ◽  
Oxygen Uptake ◽  
Children And Adolescents ◽  
Surface Area ◽  
Reference Values ◽  
Functional Capacity ◽  
Body Surface ◽  
Congenital Heart ◽  
Reference Value ◽  
Oxygen Uptake Efficiency Slope

Background Oxygen-uptake efficiency slope (OUES) is an objective measure of functional capacity that does not require a maximal effort but is considerably dependent on anthropometric variables and requires the generation of an appropriate reference value in children. This study aimed to establish normal reference values for OUES/kg in children with and without congenital heart diseases. Besides that, reference values are presented secondarily for OUES per body surface area (OUES/BSA). Design Cross-sectional. Methods Six hundred and seventy-six children and adolescents performed a maximal cardiopulmonary exercise test (305 healthy controls and 371 individuals with congenital heart defect), between four and 21 years old (481 males and 195 females, with a mean age of 12 years). Results The OUES reference value for the classification of children and adolescents with normal functional capacity (>80% of predicted maximum oxygen uptake) was 34.63 (sensitivity 77% and specificity 83%, p < 0.05). Regarding the body surface area, considering healthy patients and those with heart disease, the cutoff value of the OUES/BSA was 1151 with sensitivity of 79% and specificity of 79%. Conclusions OUES/kg may be an important marker tool in the differentiation between preserved or abnormal functional capacity in children and adolescents with and without congenital heart disease, even at the submaximal level of exercise.

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