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Wyświetlanie 1-3 z 3
Tytuł:
Drummondin E and Flinderole B are potential inhibitors of RNA-dependent RNA polymerase of SARS-CoV-2: an in silico study
Autorzy:
Akhtar, N.
Verma, H.
Silkari, O.M.
Upadhyay, A.K.
Kaushik, V.
Mannan, M.A.
Powiązania:
https://bibliotekanauki.pl/articles/2096249.pdf
Data publikacji:
2022
Wydawca:
Polska Akademia Nauk. Czytelnia Czasopism PAN
Tematy:
RNA polymerase
SARS-CoV-2
RNA-dependent
Drummondin E
Flinderole B
Opis:
Coronavirus disease 2019 caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has affected 235.6 million people worldwide. In the present study, RNA-dependent RNA polymerase (RdRp) (PDB Id: 6M71) of SARS-CoV-2, an essential enzyme needed for subgenomic replication and amplification of RNA, was selected. Similar to other RdRps, it is a conserved protein and a popular target for antiviral drug therapy. Based on a computational approach, potential RdRp inhibitors were identified. The absorption, distribution, metabolism, excretion, and toxicity (ADMET) of selected molecules were determined using computation tools. The potential inhibitors were docked to the RdRp and later confirmed by Molecular Dynamics (MD) using the “Flare” module of Cresset software. Drummondin E and Flinderole B had higher drug similarity scores among the compounds selected in this study. Both these compounds are noncarcinogenic, nonirritant, nontumorigenic, and nonmutagenic. Molecular docking studies showed that both compounds can bind to RdRp. The best ligand interaction patterns were validated by MD using the “Flare” module. MD was performed for the period of 100 ns with the time step of 1 fs. The simulation results suggest that Thr-680, Arg-624, Lys-676, and Val-557 are key interacting partners in the Drummondin E-RdRp complex, while Asp-618, Asp-760, Asp-623, Arg-624, and Asp-761 are the interacting partners in the Flinderole B-RdRp complex. Based on the in silico drug-likeness score; ADMET properties; and molecular simulation result, we surmise that Flinderole B and Drummondin E could impede SARS-CoV-2 genome replication and transcription by targeting the RdRp protein.
Źródło:
BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology; 2022, 103, 1; 53-70
0860-7796
Pojawia się w:
BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Hybrid blend membrane using PVA–g–PMA for direct methanol fuel cell applications
Autorzy:
Gajbhiye, Pratima
Tiwari, A.K.
Mann, Karan
Kahlon, J.S.
Upadhyay, H.
Powiązania:
https://bibliotekanauki.pl/articles/2173436.pdf
Data publikacji:
2022
Wydawca:
Polska Akademia Nauk. Czytelnia Czasopism PAN
Tematy:
polyvinyl alcohol
maleic anhydride
direct methanol fuel cell
ion exchange capacity
proton-conducting membrane
alkohol poliwinylowy
bezwodnik maleinowy
ogniwo paliwowe z bezpośrednim metanolem
zdolność wymiany jonowej
membrana przewodząca protony
Opis:
In the present study, a novel PVA–g–PMA hybrid membrane was developed for application in direct methanol fuel cell (DMFC). Maleic anhydride (MA) was grafted on polyvinyl alcohol (PVA) both ionically and chemically using potassium persulfate (KPS), for the first time. The PVA–g–PMA thus synthesized was then blended with 3–Amino–4–[3–(triethylammonium sulfonato)phenyl amino]phenylene hydrochloride. The prepared membranes were characterized by FT–IR, TGA. 0.0104 S/cm of proton conductivity was found for the membrane. The ion exchange capacity was found to be 2.175 meq/g and the water uptake capacity as 14.9%. The single-chamber fuel cell power density was higher (34.72 mW/cm2) and current density (62.11 mA/cm2) when compared to Nafion 117 membrane.
Źródło:
Chemical and Process Engineering; 2022, 43, 2; 251--254
0208-6425
2300-1925
Pojawia się w:
Chemical and Process Engineering
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
A Bayes algorithm for model compatibility and comparison of ARMA( p; q) models
Autorzy:
Tripathi, Praveen Kumar
Sen, Rijji
Upadhyay, S. K.
Powiązania:
https://bibliotekanauki.pl/articles/1054568.pdf
Data publikacji:
2021-06-04
Wydawca:
Główny Urząd Statystyczny
Tematy:
ARMA model
exact likelihood
Gibbs sampler
Metropolis algorithm
posterior predictive loss
model compatibility
Ljung-Box-Pierce statistic
GDP growth rate
Opis:
The paper presents a Bayes analysis of an autoregressive-moving average model and its components based on exact likelihood and weak priors for the parameters where the priors are defined so that they incorporate stationarity and invertibility restrictions naturally. A Gibbs- Metropolis hybrid scheme is used to draw posterior-based inferences for the models under consideration. The compatibility of the models with the data is examined using the Ljung- Box-Pierce chi-square-based statistic. The paper also compares different compatible models through the posterior predictive loss criterion in order to recommend the most appropriate one. For a numerical illustration of the above, data on the Indian gross domestic product growth rate at constant prices are considered. Differencing the data once prior to conducting the analysis ensured their stationarity. Retrospective short-term predictions of the data are provided based on the final recommended model. The considered methodology is expected to offer an easy and precise method for economic data analysis.
Źródło:
Statistics in Transition new series; 2021, 22, 2; 95-123
1234-7655
Pojawia się w:
Statistics in Transition new series
Dostawca treści:
Biblioteka Nauki
Artykuł
    Wyświetlanie 1-3 z 3

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