scholarly journals MODEL QSAR SENYAWA FLUOROKUINOLON BARU SEBAGAI ZAT ANTIBAKTERI Salmonella thypimurium Eva Vaulina, Ponco Iswanto

Molekul ◽  
2006 ◽  
Vol 1 (1) ◽  
pp. 10
Author(s):  
Eva Vaulina ◽  
Ponco Iswanto
Keyword(s):  
Initial Step ◽  
Qsar Model ◽  
Am1 Method ◽  
Log P ◽  
Multilinear Regression ◽  
Activity Data ◽  
Multilinear Regression Analysis ◽  
Semiempirical Am1 Method ◽  
Net Charges ◽  
The Relationship

Modelling of novel Fluoroquinolone derivates as antibacterial compund of Salmonella thypimurium was conducted. The research was done as an initial step in discovering some new Fluoroquinolone compounds which have higher activity to Salmonella thypimurium. There are 16 compunds that use as the material of the research and they already have antibacterial activity data that expressed in Minimal Inhibitory Concentration (MIC, mg/mL). Calculation was performed by semiempirical AM1 method. The QSAR model was determined by multilinear regression analysis, with Log MIC as dependent variable and the independent variables are atomic net charges of C5 (qC5) and C7 (qC7), dipole moment (m), polarizability (a), n-octanol-water coefficien partition (Log P), molecular weight (Mw), and surface area of van der Waals (AvdW). The relationship between Log MIC and the descriptors which performed by statistical analysis is:(Log MIC) = -2.119 + 34.541(qC5) – 19.748(qC7) – 0.919polar + 1.170logP + 0.111(Mw) – 0.003(Avdw), with n =16, r = 0.907, r2 = 0.822, SD = 0.288, F calc = 6.938, F table = 3.374 , F calc/F table = 2.056 and PRESS = 0.749. The research can obtain the new coumpounds that modified from compound number 16 (etil fluoroquinolone, MIC prediction = 0.0354 mg/mL), (etil fluoroquinlone fosfate, 2.84. 10-19mg/mL), and (isopropyl fluoroquinlone, 0.1085 mg/mL), and compound number 2 (m-nitro fluoroquinolone sulfonat, 1.32. 10-11mg/mL). This results can be suggested to synthesis step.

scholarly journals Desain Senyawa Turunan Karbamat Sebagai Insektisida Baru Menggunakan Metoda In Silico

Elkawnie ◽  
2017 ◽  
Vol 3 (1) ◽  
Author(s):  
Agus Dwi Ananto ◽  
Mudasir Mudasir ◽  
Ria Armunanto
Keyword(s):  
Insecticidal Activity ◽  
In Silico ◽  
Biological Activities ◽  
Atomic Charge ◽  
Qsar Model ◽  
Log P ◽  
Multilinear Regression ◽  
Carbamate Insecticide ◽  
The Relationship ◽  
Semiempirical Pm3 Method

Linear equation of QSAR model of insecticidal activity of carbamate derivatives based on atomic charge and hydrofobic, electronic and steric descriptors has been investigated. The descriptors were calculated by semiempirical PM3 method and biological activities of the compound were taken from experiment. The relationship between descriptors and their biological activities was analyzed with multilinear regression analysis.The best linier equation resulted from that analysis is : Log 1/LD 50 = 12,651 + (2,467 qC2) + (2,832 qC4) - (14,089 qC6) - (0,24 qO7) + (0,293 μ) - (0,08 SA (grid)) +(0,041 V)+ (0,141 EH) - (0,303 log P) n = 39 ; r = 0,839 ; adjusted r2 = 0,612 ; SE = 0,355; Fhit/Ftable = 3,443 PRESS=5,188 Based on that model, a new carbamate derivative has been designed which show better predicted activity (log 1/LD50 = 9,79) while the old one (log 1/LD50 = 8,81). This new carbamate insecticide derivative can be synthesized laboratoriccally for the next prove. Key Word:QSAR, Insecticides carbamate, PM3.

scholarly journals Examining the Relationship between Instructional Leadership and Organizational Health

2017 ◽  
Vol 5 (4) ◽  
pp. 18
Author(s):  
Hanifi Parlar ◽  
Ramazan Cansoy
Keyword(s):  
Instructional Leadership ◽  
School Principals ◽  
School Administrators ◽  
Organizational Health ◽  
Academic Emphasis ◽  
Multilinear Regression ◽  
Multilinear Regression Analysis ◽  
Resource Support ◽  
The Relationship ◽  
Organizational Health Inventory

The aim of this study was to examine the relationship between school administrators' instructional leadership behaviours, and organizational health of schools. The participants were 538 teachers working in elementary, middle and high schools located in the Umraniye district of Istanbul. The data was gathered through the "School Principals' Instructional Leadership Behaviours Questionnaire" and the "Organizational Health Inventory". In data analysis, the arithmetic mean, Pearson Product-Moment Correlation Coefficient, and Multilinear Regression Analysis were used. The results showed that the school principals performed the instructional leadership behaviours of determining and sharing the objectives of the school at the highest level. Among the organizational health dimensions of the schools, initiating structure was perceived at the highest level, while resource support and academic emphasis were perceived at lower levels compared to other dimensions. In the study, positive and significant correlations were found between the sub-dimensions of instructional leadership behaviours and those of organizational health of schools. The sub-dimensions of instructional leadership together explained 49% of the variance in organizational health. On the other hand, only determining and sharing the objectives of the school and forming a regular instructional-learning environment and positive school climate among the instructional leadership behaviours were positive and significant predictors of organizational health of schools.

scholarly journals Smile Attractiveness Evaluation of Patients Selected for a U.S.-Based Board Certification Examination

2021 ◽  
Author(s):  
Jen Soh ◽  
Zheng Dong Wang ◽  
Wei Bing Zhang ◽  
Chung How Kau
Keyword(s):  
Operating Characteristic ◽  
Multilinear Regression ◽  
Certification Examination ◽  
American Board Of Orthodontics ◽  
Multilinear Regression Analysis ◽  
The Mean ◽  
Clinical Photograph ◽  
And Gender ◽  
The Relationship

Abstract Objectives The aims of the study were to assess smile attractiveness of a collection of 68 smiling photographs of successfully treated cases submitted to the American Board of Orthodontics (ABO) clinical examination and identify variables that influence the assessment. Materials and Methods A panel of 81 non-Caucasian assessors from various clinical disciplines were instructed to score the smile attractiveness on a visual analog scale from 1 (least attractive) to 10 (most attractive) and to select which components contributed to a lesser attractive smile. The mean, standard deviations (SDs), and quartiles of the smile attractiveness were obtained with descriptive statistics. Multilinear regression analysis was performed to investigate the scores of the perceived quality of smile attractiveness when the clinical disciplines and gender of the assessors were the factors taken into consideration. Receiver operating characteristic (ROC) curve was generated to establish the relationship between smile attractiveness and the achievement of a perfect smile. Results The mean (SD) rating of each clinical photograph of the anterior occlusion on smiling ranged from 3.11 (1.47) as the least attractive smile to 7.59 (1.45) as the most attractive smile. The overall mean (SD) score for smile attractiveness was 5.30 (1.10). Problems associated with teeth, gingiva, and lips corresponded with a reduction of the smile attractiveness score by 1.56, 1.82, and 1.47, respectively. Gender was not associated with smile attractiveness ratings. Orthodontists, periodontists, and prosthodontists demonstrated no difference in the ratings, while plastic surgeons were more critical than orthodontists regarding smile attractiveness. Conclusions The study suggested that only 2 out of 68 AOB validated treatment finishes had a perfect and attractive smile.

scholarly journals Infrared Thermal Imaging to Detect Inflammatory Intra-Abdominal Pathology in Infants

2020 ◽  
Vol 17 ◽  
Keyword(s):  
Thermal Imaging ◽  
Region Of Interest ◽  
Oral Intake ◽  
Imaging Method ◽  
Reference Region ◽  
Multilinear Regression ◽  
Infrared Thermal Imaging ◽  
Multilinear Regression Analysis ◽  
Gestational Age At Birth ◽  
The Relationship

A thermal imaging method to detect inflammatory intra-abdominal pathology in infants is proposed and evaluated through a clinical trial. Nine surgical infants, mean chronological age 58 days old (range: 21-83 days), mean weight 2.65 kg (range: 2.45-3.15 kg) with abdominal pathologies were included in the analysis. Infrared thermal image processing consisted of selecting the surgical region of interest where the area of abdominal inflammation was most likely to be, and an abdominal reference region on the same infant, with the aid of clustering segmentation. Skewness was found to be the most sensitive variable to significantly differentiate between the surgical region and reference region (p = 0.022). Multilinear regression analysis indicated that the relationship between the temperature difference signified by skewness and the patients' demographic information (age at time of imaging, gestational age at birth, weight at the time of imaging, birthweight, last stool prior to imaging and last oral intake prior to imaging) was not significant. The study indicated that inflammatory regions, such as those found in infants following surgery, would have a significantly different temperature distribution than the surrounding skin. The method differentiated between an inflammatory and non-inflammatory region on the abdomen

scholarly journals Prediction of Xanton Derivatives as Anti Heart Cancer using In Silico Quantitative Structure-Property Relationships

2019 ◽  
Vol 2 (1) ◽  
pp. 83
Author(s):  
Royana Ari Pratiwi Putri ◽  
Agus Dwi Ananto ◽  
I Made Sudarma
Keyword(s):  
Cancer Drug ◽  
Log P ◽  
Quantitative Structure ◽  
Structure Property ◽  
Multilinear Regression ◽  
Qsar Study ◽  
Data Set ◽  
Xanthone Derivatives ◽  
Multilinear Regression Analysis ◽  
Anti Cancer

Quantitative Structure-Activity Relationship (QSAR) study have been performed on Xanthone derivatives as anti-cancer activity. The objectives of this research is to design a new Xanthone derivatives from the best  QSAR equation model. The data set were taken from the previous study, involving 41 Xanthone derivatives and their biology activities in Inhibitor Concentration 50 % (IC50). The parameters (descriptors) were calculated by semiempirical PM3 method. The selection of the best QSAR equation models was determined by multilinear regression analysis. The best linear equation resulted from that analysis is: Log 1/IC50 = 13,099 + 2,837 qC1 + 0,098 qC2 + 11,214 qC10 + 2,065 qC13 – 1,236 qC14 + 35,356 qO15 + 0,001 (vol) – 0,025 (log P) + 0,283 (dipole) n = 41; r = 0.735; adjusted r2 = 0.360; Fhit/Ftab = 1.2911; PRESS = 5.0089. Based on that model, a new Xanthon derivatives has been design which show better predicted biology activity (log 1/IC50= 15,0863), new derivatives have the log 1/IC50 higher than the old one (log 1/IC50= 9). This result indicated that new Xanthone derivatives has potential to developed as new anti-cancer drug

scholarly journals PEMODELAN SENYAWA TURUNAN ASAM KARBAMAT SEBAGAI SENYAWA ANTIKANKER MENGGUNAKAN METODE SEMIEMPIRIS AM1

Molekul ◽  
2007 ◽  
Vol 2 (2) ◽  
pp. 59
Author(s):  
Senny Widyaningsih ◽  
Purwati Purwati ◽  
Riyadi Riyadi
Keyword(s):  
Topoisomerase Ii ◽  
Double Helix ◽  
Quantitative Structure Activity Relationship ◽  
Am1 Method ◽  
Log P ◽  
Carbamic Acid ◽  
Multilinear Regression ◽  
Activity Structure ◽  
Dna Double Helix ◽  
New Compounds

4-N-carbamic acid-4’-dimetylpipodopylotoxin and its derivatives are compounds which are synthesized from etoposide (VP 16). These compounds are used as anticancer medicine because they inhibit DNA topoisomerase II enzyme. The enzyme participates in controlling breaking process of DNA double helix bounding in cancer cell. It makes cancer growing cease and dies because cell can not replicate. However, the compound insoluble in water, make a medicine resistant, inhibit metabolism system and poison. It needs to design a modification of new compounds from carbamic acid derivatives which have higher activity. Structure modification was done using Quantitative Structure Activity Relationship (QSAR) which was a computational chemistry application in medicine design process. This research used semiempiris AM1 method to determine the best QSAR equation based on multilinear regression analysize, with log 1/IC50 as dependent variable and independent variables were atomic net charge of qN29, qC30, qO31, qO32, dipole moment, n-octanol-water coefficient partition (Log P), and polarity. The best QSAR equation in this research was : Log 1/IC50 = 4.871 + 12.738 qN29 + 33.183 qC30 + 28.015 qO31 – 3.6 x 10-2 polarity, with N = 13, r =0.907, SE = 0.13025, Fcount/Ftable = 1.901, PRESS = 0.1357. Based on the best QSAR equation, the prediction compounds were 1, 2, 3, 8, and 22 with each IC50 theoretical value were 0.032, 0.034, 0.036, and 0.098 µM.

scholarly journals Insights into the molecular properties underlying antibacterial activity of prenylated (iso)flavonoids against MRSA

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Sylvia Kalli ◽  
Carla Araya-Cloutier ◽  
Jos Hageman ◽  
Jean-Paul Vincken
Keyword(s):  
Prediction Models ◽  
External Validation ◽  
Qsar Model ◽  
Prediction Errors ◽  
Activity Data ◽  
Gram Positive Bacteria ◽  
Level Of Activity ◽  
Formal Charge ◽  
Validation Set

AbstractHigh resistance towards traditional antibiotics has urged the development of new, natural therapeutics against methicillin-resistant Staphylococcus aureus (MRSA). Prenylated (iso)flavonoids, present mainly in the Fabaceae, can serve as promising candidates. Herein, the anti-MRSA properties of 23 prenylated (iso)flavonoids were assessed in-vitro. The di-prenylated (iso)flavonoids, glabrol (flavanone) and 6,8-diprenyl genistein (isoflavone), together with the mono-prenylated, 4′-O-methyl glabridin (isoflavan), were the most active anti-MRSA compounds (Minimum Inhibitory Concentrations (MIC) ≤ 10 µg/mL, 30 µM). The in-house activity data was complemented with literature data to yield an extended, curated dataset of 67 molecules for the development of robust in-silico prediction models. A QSAR model having a good fit (R2adj 0.61), low average prediction errors and a good predictive power (Q2) for the training (4% and Q2LOO 0.57, respectively) and the test set (5% and Q2test 0.75, respectively) was obtained. Furthermore, the model predicted well the activity of an external validation set (on average 5% prediction errors), as well as the level of activity (low, moderate, high) of prenylated (iso)flavonoids against other Gram-positive bacteria. For the first time, the importance of formal charge, besides hydrophobic volume and hydrogen-bonding, in the anti-MRSA activity was highlighted, thereby suggesting potentially different modes of action of the different prenylated (iso)flavonoids.

scholarly journals Identification of Anti-SARS-CoV-2 Compounds from Food Using QSAR-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation Analysis

2021 ◽  
Vol 14 (4) ◽  
pp. 357
Author(s):  
Magdi E. A. Zaki ◽  
Sami A. Al-Hussain ◽  
Vijay H. Masand ◽  
Siddhartha Akasapu ◽  
Sumit O. Bajaj ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Virtual Screening ◽  
Simulation Analysis ◽  
Qsar Model ◽  
Quantitative Structure Activity Relationship ◽  
Dynamics Simulation ◽  
Multilinear Regression ◽  
Qsar Analysis ◽  
Main Protease

Due to the genetic similarity between SARS-CoV-2 and SARS-CoV, the present work endeavored to derive a balanced Quantitative Structure−Activity Relationship (QSAR) model, molecular docking, and molecular dynamics (MD) simulation studies to identify novel molecules having inhibitory potential against the main protease (Mpro) of SARS-CoV-2. The QSAR analysis developed on multivariate GA–MLR (Genetic Algorithm–Multilinear Regression) model with acceptable statistical performance (R2 = 0.898, Q2loo = 0.859, etc.). QSAR analysis attributed the good correlation with different types of atoms like non-ring Carbons and Nitrogens, amide Nitrogen, sp2-hybridized Carbons, etc. Thus, the QSAR model has a good balance of qualitative and quantitative requirements (balanced QSAR model) and satisfies the Organisation for Economic Co-operation and Development (OECD) guidelines. After that, a QSAR-based virtual screening of 26,467 food compounds and 360 heterocyclic variants of molecule 1 (benzotriazole–indole hybrid molecule) helped to identify promising hits. Furthermore, the molecular docking and molecular dynamics (MD) simulations of Mpro with molecule 1 recognized the structural motifs with significant stability. Molecular docking and QSAR provided consensus and complementary results. The validated analyses are capable of optimizing a drug/lead candidate for better inhibitory activity against the main protease of SARS-CoV-2.

An End to Incrementalism? The Impact of Expenditure Restraint on Social Services Budgets 1979–1986

1989 ◽  
Vol 18 (2) ◽  
pp. 187-210 ◽  
Author(s):  
Aidan Kelly
Keyword(s):  
Social Services ◽  
Social Service ◽  
The Elderly ◽  
Activity Data ◽  
The Public ◽  
Total Budget ◽  
Service Departments ◽  
The Impact ◽  
The Relationship ◽  
Over Time

ABSTRACTThe theory of incrementalism is a long-standing and influential perspective on policy making and resource allocation in the public sector. Previous research on social services budgeting suggests that resources are allocated incrementally, although there has been some debate as to whether this would persist in an era of prolonged expenditure restraint. Incremental budgetary outcomes are operationalised as percentage changes in budgets pro-rata with percentage changes in the total budget, and as stable shares of total expenditure for each activity. Data for 99 English social service departments supports incrementalism in that budget shares change by only 1.8 per cent, but percentage allocations depart from pro-rata incrementalism by a mean of 74 per cent. The comparison of the two summary indices over time supports those who have argued that prolonged restraint would encourage non-incremental budgeting, but change in the agency's total budget does not consistently predict budgetary outcomes. The effect of restraint on incrementalism varies with the measure used and across the component activities of the measures, but there is enough evidence to suggest a significant decline in the level of incrementalism in social service departments. In particular, non-incremental budgeting is strongly associated with the growth of day centre expenditure on the mentally ill and the elderly before 1982–3, and after that with the pursuit of the ‘community care’ strategy within state provided services for the elderly and children. Incrementalism as a general theory of agency budgeting is limited in its ability to explain variations in the degree of incrementalism between agencies, between component budgets and over time. The conclusion suggests that further research should seek explanations for these variations in the varying balance of the competing forces which shape outcomes in welfare bureaucracies and in the relationship between these forces and the organisation's environment.

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