scholarly journals Novel anti-tuberculosis drug designs by data mining for similarity in substituent substitution and structure modification

2011 ◽  
Vol 1 (1) ◽  
pp. 15 ◽  
Author(s):  
Ronald Lee Bartzatt
Keyword(s):  
Data Mining ◽  
Molecular Weight ◽  
Cluster Analysis ◽  
Discriminant Analysis ◽  
Surface Area ◽  
Hierarchical Cluster Analysis ◽  
Hierarchical Cluster ◽  
Log P ◽  
Polar Surface Area ◽  
Pharmaceutical Properties

<em>Mycobacterium tuberculosis</em> (TB) is among the most common of infectious diseases that cause death, and as many as one-third of the world’s population may be infected. This work presents 17 novel hydrazide agents formed by focused in silico data mining utilizing search parameters restricted to substituent replacement only. Substituent substitution has been highly successful in design of novel antibacterial and antiviral drugs. This diverse set of hydrazide constructs possess molecular properties indicating favorable bioavailability with excellent intestinal absorption for oral administration. All agents have zero violations of the Rule of 5, indicating favorable druglikeness. Important pharmaceutical properties including polar surface area, Log P, and formula weight were determined and compared to that of the parent structure of isoniazid by hierarchical cluster analysis and discriminant analysis. The average Log P with range is -0.258 and -2.165 to 1.373, respectively. The average polar surface area (PSA) with range is 75.19 A2 and 55.121 A2 to 94.036 A2, respectively. The diverse range of PSA and Log P, with other descriptors, portend a versatile group of hydrazide drugs having substantial potential to expand the application and effectiveness for clinical treatment of multi-organ infected TB patients. Analysis of similarity indicated that all 17 agents are significantly similar to isoniazid, however discriminant analysis and hierarchical cluster analysis are able to differentiate isoniazid based upon molecular properties. Molecular weight and number of atoms were highly correlated by Pearson r (r &gt; 0.9000), with Log P moderately correlated (r &gt; 0.5500) to number of atoms, molecular weight, and volume. Seventeen hydrazide compounds (success rate of approximately 38%) having diverse pharmaceutical properties resulted from substituent data mining with potential for clinical application.

scholarly journals Ultraviolet Spectroscopy Used to Fingerprint Five Wild-Grown Edible Mushrooms (Boletaceae) Collected from Yunnan, China

2016 ◽  
Vol 2016 ◽  
pp. 1-8 ◽  
Author(s):  
Yan Li ◽  
Ji Zhang ◽  
Tao Li ◽  
Tianwei Yang ◽  
Yuanzhong Wang ◽  
...  
Keyword(s):  
Cluster Analysis ◽  
Discriminant Analysis ◽  
Hierarchical Cluster Analysis ◽  
Visual Discrimination ◽  
Uv Spectroscopy ◽  
Hierarchical Cluster ◽  
Uv Spectra ◽  
Edible Mushrooms ◽  
Ultraviolet Spectroscopy

Nowadays, wild-grown edible mushrooms which are natural, nutritious, and healthy get more and more popular by large consumers. In this paper, UV spectra of different Boletaceae mushrooms with the aid of partial least squares discriminant analysis (PLS-DA) and hierarchical cluster analysis (HCA) were shown to be a practical and rapid method for discrimination purpose. The specimens of Boletus edulis, Boletus ferrugineus, Boletus tomentipes, Leccinum rugosiceps, and Xerocomus sp. were described based on the UV spectra. From the results, all the specimens were characterized by strong absorption at the wavelengths of 274 and 284 nm and showed the shoulder at 296 nm. However, changes could be seen in the peak heights at the same wavelength for different samples. After analyzing by chemometrics, visual discrimination among samples was presented and the relationships among them were also obtained. This study showed that UV spectroscopy combined with chemometrics methods could be used successfully as a simple and effective approach for characterization of these five wild-grown edible mushrooms at species and genus levels. Meanwhile, this rapid and simple methodology could also provide reference for the discrimination of edible mushrooms.

scholarly journals Correlation of Volatile Compounds and Sensory Attributes of Chinese Traditional Sweet Fermented Flour Pastes Using Hierarchical Cluster Analysis and Partial Least Squares-Discriminant Analysis

2017 ◽  
Vol 2017 ◽  
pp. 1-8 ◽  
Author(s):  
Meigui Huang ◽  
Yulin Li ◽  
Ping Zhan ◽  
Ping Liu ◽  
Honglei Tian ◽  
...  
Keyword(s):  
Cluster Analysis ◽  
Discriminant Analysis ◽  
Least Squares ◽  
Volatile Compounds ◽  
Partial Least Squares ◽  
Hierarchical Cluster Analysis ◽  
Solid Phase ◽  
Hierarchical Cluster ◽  
Sensory Attributes ◽  
Volatile Components

The aroma compositions, sensory attributes, and their correlations of various traditional Chinese sweet fermented flour pastes (SFFPs) were investigated. SFFPs, including LEEJ, LEEH, and XH6, showed high overall acceptance scores of 8.00, 8.21, and 7.50, respectively. Ninety-six volatile compounds were detected using solid-phase microextraction gas chromatography mass spectrometry. Hierarchical cluster analysis grouped SFFPs into three clusters according to their concentrations and compositions of volatile components. Partial least squares-discriminant analysis showed that volatile compounds, including ethyl phenylacetate, 5-methyl furfural, amyl cinnamal, ethyl myristate, decyl aldehyde, 1-phenylethyl acetate, 1-octen-3-ol, 3-buten-2-ol, butanoic acid, and caproaldehyde, were highly negatively correlated with saltiness, sourness, and bitterness, while they were positively correlated with sweetness, umami, richness, and acceptance. The obvious correlation between flavor profiles and sensory attributes could help online monitoring of SFFPs’ flavor quality during production.

Spatial–Temporal Neighborhood Patterns in Four Legacy Cities

2020 ◽  
pp. 107808741989782
Author(s):  
Kelly L. Kinahan
Keyword(s):  
Cluster Analysis ◽  
Discriminant Analysis ◽  
Hierarchical Cluster Analysis ◽  
Temporal Trends ◽  
Hierarchical Cluster ◽  
Neighborhood Scale ◽  
Legacy Cities ◽  
Over 40 Years ◽  
Neighborhood Typology

Legacy cities are characterized by long-term, declining trends in both population and economic characteristics, but how these events translate to the neighborhood scale is less well understood. This research investigates the evolution of neighborhood types in four legacy cities—Baltimore, Cleveland, Philadelphia, and St. Louis—from 1970 to 2010. Working from a multidimensional framework of variables across five census decades, hierarchical cluster analysis and discriminant analysis are used to develop a neighborhood typology, identify temporal trends, and describe the pathways of transition. Results reveal four crosscutting neighborhood types: Black Distressed; Lower Middle; Multifamily, Educated, Turnover; and Upper Middle, which persist across space and time. Most neighborhoods (61%) remained classified within the same type over 40 years, and transitions were concentrated in two decades (1970–1980 and 2000–2010). The results offer a new descriptive dimension for understanding the unevenness present across legacy cities and suggest that existing policy approaches continually reproduce the same neighborhood outcomes.

scholarly journals Pengelompokan 33 Aksesi Kakao Berdasarkan Karakter Morfologi Komponen Buah

2017 ◽  
Vol 4 (2) ◽  
pp. 67
Author(s):  
Edi Wardiana ◽  
Juniaty Towaha ◽  
Syafaruddin Syafaruddin
Keyword(s):  
Cluster Analysis ◽  
Factor Analysis ◽  
Discriminant Analysis ◽  
Hierarchical Cluster Analysis ◽  
Morphological Character ◽  
Hierarchical Cluster ◽  
Dry Weight ◽  
Morphological Characters ◽  
Fresh Weight ◽  
Experimental Station

<em>Identification and grouping of diverse cacao accessions based on morphological character of pod components is important in breeding activities to generate superior varieties. This study aimed to grouping 33 cocoa accessions based on morphological characters of pod components, conducted at Pakuwon Experimental Station, Sukabumi, West Java, at an altitude of 450 asl with Latosol soil and B type climate (Schmidt and Fergusson), from January until December 2015. Observation was taken on 33 cacao accessions of Kaliwining (KW), planted in 2012 with 3 m x 3 m spacing under 26 years old Genjah Salak coconut trees as shading. Ten mature pods were randomly harvested from 10 cocoa plants of each accession at respective two seasons (February and December 2015). The variables observed were 7 characters of pod components i.e.: (1) fresh weight of pod, (2) number of beans, (3) fresh weight of beans, (4) dry weight of beans, (5) fresh weight of pod husk, (6) number of pod furrow, and (7) fresh weight of pulp. Data were analyzed by factor analysis followed by hierarchical cluster analysis in Ward's method and discriminant analysis. The result showed that 19 accessions were classified as high in bean and pod husk component characters, 9 accessions were classified as high in pulp characters, and 5 accessions i.e. KW 162, KW 528, KW 570, KW 571, and KW 720 were classified as high in all characters of pod components, and potential as parents in generating superior cacao varieties.</em>

scholarly journals The correlation of plasma protein binding and molecular properties of selected antifungal drugs

2020 ◽  
Vol 85 (7) ◽  
pp. 897-907
Author(s):  
Jadranka Odovic ◽  
Milkica Crevar-Sakac ◽  
Zorica Vujic
Keyword(s):  
Molecular Weight ◽  
Protein Binding ◽  
Surface Area ◽  
Plasma Protein Binding ◽  
Plasma Protein ◽  
Antifungal Drugs ◽  
Molecular Properties ◽  
Log P ◽  
Polar Surface Area ◽  
Polar Surface

Antifungal agents are the group of drugs commonly prescribed in the treatment of fungal infections, which are widely spread among the global population. Their properties, such as absorption, distribution, metabolism, route of elimination or plasma protein binding (PPB), considerably influence their therapeutic success, while a number of the molecular physicochemical properties of the drug notably influence all these processes. Lipophilicity (log P), molecular weight (Mw), volume (Vol), polar surface area (PSA) and solubility (log S) play important roles in drug absorption, penetration into tissues, distribution and route of elimination or the degree of plasma protein binding. In this study, the relationships between these five molecular properties of eight antifungal drugs and their plasma protein binding data obtained from relevant literature were investigated. The Selected physicochemical molecular descriptors of the drug were calculated using software packages. The established relationships between PPB and PSA; Mw; Vol and log S were showed relatively poor correlation (r < 0.35). The best correlation was obtained for the relationship between PPB data and the lipophilicity descriptor X log P3 (correlation coefficient r = 0.55). In further investigation, multiple linear regression analysis was applied. The best correlation was obtained with application of lipophilicity with polar surface area (r = 0.918) and volume (r = 0.916) or molecular weight (r = 0.896) as independent variables.

Extraordinary circumstances: Covid-19 – Italian Serie A scenario

2021 ◽  
pp. 175433712110192
Author(s):  
Milan Radojicic ◽  
Aleksandar Djokovic ◽  
Nikola Cvetkovic
Keyword(s):  
Cluster Analysis ◽  
Hierarchical Cluster Analysis ◽  
Hierarchical Cluster ◽  
Round Robin ◽  
The Past ◽  
Novel Approach ◽  
Round Robin Tournaments

Unpredictable and uncontrollable situations have happened throughout history. Inevitably, such situations have an impact on various spheres of life. The coronavirus disease 2019 has affected many of them, including sports. The ban on social gatherings has caused the cancellation of many sports competitions. This paper proposes a methodology based on hierarchical cluster analysis (HCA) that can be applied when a need occurs to end an interrupted tournament and the conditions for playing the remaining matches are far from ideal. The proposed methodology is based on how to conclude the season for Serie A, a top-division football league in Italy. The analysis showed that it is reasonable to play 14 instead of the 124 remaining matches of the 2019–2020 season to conclude the championship. The proposed methodology was tested on the past 10 seasons of the Serie A, and its effectiveness was confirmed. This novel approach can be used in any other sport where round-robin tournaments exist.

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