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RISS 인기검색어
- 검색키워드
- 저자 : ( Md Mamunur Rashid ) (검색결과 16 건)
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Heat of formation prediction by G4MP2-SFM schemes: An application to various nitroazole derivatives
Rashid, Md Al Mamunur,Cho, Soo Gyeong,Choi, Cheol Ho Elsevier 2018 Computational & theoretical chemistry Vol.1130 No.-
<P><B>Abstract</B></P> <P>Our G4MP2-SFM parameterization schemes have been applied to the various azole derivatives including imidazole, triazole, tetrazole, imidazolidine, [1,2,4]triazolo[4,3-a][1,3,5]triazine, tetrazine and pyrimidine, in order to establish a set of parameters for the reliable and fast heat of formation ( Δ H f o ) predictions. It is shown that a parameterization on such complex systems is possible, yielding an overall mean absolute deviation (MAD) and root mean square deviation (RMSD) to be 3.5 kcal/mol and 4.3 kcal/mol, respectively compared to full G4MP2. During the development of the parameters, we have found that nonbonded interactions are very important to predict the Δ H f o of high energy materials (HEMs). While both molecular weight and the number of NO<SUB>2</SUB> substituents rarely affect the Δ H f o magnitude, the geometric configurations and the number of heteroatoms in the azole ring significantly change it.</P> <P><B>Highlights</B></P> <P> <UL> <LI> Our parameterization for Heat of Formation yielded MAD and (RMSD) of 3.5 and 4.3 kcal/mol, respectively. </LI> <LI> Nonbonded interactions are very important to predict the Δ H f o of HEMs. </LI> <LI> The geometric configurations and the number of heteroatoms mainly determine the Δ H f o . </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>
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Md Mamunur Rashid,Hyunbeom Lee,Byung Hwa Jung(정병화) 한국분석과학회 2021 학술대회논문집 Vol.2021 No.11
PP242 is a second generation novel selective ATP-competitive inhibitor of mTOR that displayed promising anticancer activity over several cancer types by inhibiting both the complexes of mTOR (mTORC1 and mTORC2). In this study, identification of the possible metabolites and evaluation of pharmacokinetic profile of PP242 in rats were studied. Comprehensive metabolomics and lipidomics investigations were also performed in plasma and tumor tissue to reveal the metabolic mechanism in colon cancer xenograft mouse model. For the metabolite identification, single dose of PP242 was orally administered in Sprague-Dawley (SD) rat and metabolites were identified in plasma, urine and feces. Comprehensive metabolomics and lipidomics investigations were performed in an LS174T cell-induced colon cancer xenograft mouse model after 3 weeks of PP242 treatment. UPLC-tandem-MS was used for pharmacokinetics for PP242 and profiling of identified metabolites. Ultra-performance chromatography-Orbitrap-mass spectrometry (UPLC- Orbitrap-MS) was used for the metabolites identification and metabolomics & lipidomics. In results, the major biotransformation pathways of PP242 were hydroxylation and glucuronide conjugation. After a single oral administration, the maximum plasma concentration (Cmax) of PP242 was 0.17 ± 0.08 μg/mL, while the elimination was moderately fast (T1/2: 172.18 ± 45.54 min). According to the metabolomics and lipidomics analysis, metabolic changes due to the effects of PP242 were not significant in plasma. In contrast, metabolic changes in tumor tissues were very significant in the PP242-treated group compared to the xenograft control (XC) group, and revealed that energy and lipid metabolism were mainly altered by PP242 treatment like other cancer inhibitors. Additionally, it was discovered that not only TCA cycle but also fatty acid β-oxidation (β -FAO) for energy metabolism was inhibited and clear reduction in glycerophospholipid was observed. This study reveals new insights into the underlying anticancer mechanism of the dual mTOR inhibitor PP242, and could help further facilitate the understanding of PP242 effects.
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Efficient Mining of Interesting Patterns in Large Biological Sequences
Rashid, Md. Mamunur,Karim, Md. Rezaul,Jeong, Byeong-Soo,Choi, Ho-Jin Korea Genome Organization 2012 Genomics & informatics Vol.10 No.1
Pattern discovery in biological sequences (e.g., DNA sequences) is one of the most challenging tasks in computational biology and bioinformatics. So far, in most approaches, the number of occurrences is a major measure of determining whether a pattern is interesting or not. In computational biology, however, a pattern that is not frequent may still be considered very informative if its actual support frequency exceeds the prior expectation by a large margin. In this paper, we propose a new interesting measure that can provide meaningful biological information. We also propose an efficient index-based method for mining such interesting patterns. Experimental results show that our approach can find interesting patterns within an acceptable computation time.
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Rashid Md Al Mamunur,Kim Junkyu,Long Dang Xuan,Kwak Kyungwon,Hong Jongin 대한화학회 2022 Bulletin of the Korean Chemical Society Vol.43 No.5
Density functional theory (DFT), time-dependent DFT, and Marcus theory were used to probe the optoelectronic and charge-transport properties of compounds obtained by inserting long-chain aliphatic alkenes or condensed aromatic rings between the planar quinacridone core and the terminal donor diphenylamine moiety of a reference hole-transporting material (HTM). Compared to the reference HTM, its newly designed derivatives showed lower-lying highest occupied molecular orbitals that were well matched in energy with the valence band maximum of a representative perovskite absorber. HTMs obtained via the insertion of condensed aromatic rings showed higher hole mobilities than those obtained via the insertion of aliphatic alkenes. Overall, hole mobility was mainly influenced by the charge-transfer integral, while other factors, such as the hole reorganization energy, hole hopping rate, and centroid distance, had only minor effects.
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A Numerical Kano Model for Compliance Customer Needs with Product Development
Rashid, Md. Mamunur,Tamaki, Jun'ichi,Sharif Ullah, A.M.M.,Kubo, Akihiko Korean Institute of Industrial Engineers 2011 Industrial Engineeering & Management Systems Vol.10 No.2
Functional form and dysfunctional form of Kano model are considered as customer need regarding attribute of product. Both functional and dysfunctional forms are: Like, Must-be Neutral, Live-with and Dislike. The answers of customer regarding a product of functional and dysfunctional forms have been applied for selection of customer needs regarding product attribute (Kano evaluation). Filling.up and returning the Questionnaires by the individuals are essential for determining Kano evaluation. But many Questionnaires have not been returned in that case. Moreover, many possible consumers could not get opportunity to fill-up questionnaire. These uncertain or unknown consumers' opinions are also essential for product development. The choices of Kano evaluations have been outlined by: Attractive, One-dimensional, Must-be, Indifferent and Reverse. In this study, choices of evaluation of unknown customer are considered uniform cumulative vector probability (scenario 1). This study is based on the Monte Carlo simulation method, concept of probability and Kano model. This model has also been tested for its soundness and found fairly consistent including existing Kano model (scenario 2) and case survey for headlight of bicycle (scenario 3).
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A Numerical Kano Model for Compliance Customer Needs with Product Development
Md Mamunur Rashid,Jun"ichi Tamaki,A.M.M. Sharif Ullah,Akihiko KUBO 대한산업공학회 2011 Industrial Engineeering & Management Systems Vol.10 No.2
Functional form and dysfunctional form of Kano model are considered as customer need regarding attribute of product. Both functional and dysfunctional forms are: Like, Must-be Neutral, Live-with and Dislike. The answers of customer regarding a product of functional and dysfunctional forms have been applied for selection of customer needs regarding product attribute (Kano evaluation). Filling?up and returning the Questionnaires by the individuals are essential for determining Kano evaluation. But many Questionnaires have not been returned in that case. Moreover, many possible consumers could not get opportunity to fill-up questionnaire. These uncertain or unknown consumers" opinions are also essential for product development. The choices of Kano evaluations have been outlined by: Attractive, One-dimensional, Must-be, Indifferent and Reverse. In this study, choices of evaluation of unknown customer are considered uniform cumulative vector probability (scenario 1). This study is based on the Monte Carlo simulation method, concept of probability and Kano model. This model has also been tested for its soundness and found fairly consistent including existing Kano model (scenario 2) and case survey for headlight of bicycle (scenario 3).
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Rashid, Md. Mamunur,Lee, Hyunbeom,Jung, Byung Hwa Elsevier 2018 Journal of chromatography. B, Analytical technolog Vol.1072 No.-
<P><B>Abstract</B></P> <P>PP242 is a second generation novel selective ATP-competitive inhibitor of mTOR that displayed promising anti-cancer activity over several cancer types by inhibiting both the complexes of mTOR (mTORC1 and mTORC2). The purpose of this study is to identify the possible metabolites and to evaluate the pharmacokinetic profile of PP242 after a single oral administration to Sprague-Dawley (SD) rats. Two metabolites, including one phase I and one phase II, were identified by <I>in vitro</I> and <I>in vivo</I> studies using rat liver microsomes (RLMs) as well as rat plasma, urine and feces, respectively, through ultra high-performance liquid chromatography-linear ion trap quadrupole-orbitrap-mass spectrometry (UHPLC-LTQ-Orbitrap-MS). The major biotransformation pathways of PP242 were hydroxylation and glucuronide conjugation. Additionally, a simple and rapid quantification method was developed and validated. The method recovery was within 79.7–84.6%, whereas the matrix effect was 78.1-96.0% in all three quality control (QC) concentrations (low, medium and high) including the LLOQ. Other parameters showed acceptable results according to the US food and drug administration (FDA) guidelines for bioanalytical method validation. Afterwards, pharmacokinetic parameters were evaluated in rat plasma by successfully applying the validated method using liquid chromatography-tandem mass spectrometry (LC–MS/MS). After a single oral administration at a dose of 5mg/kg, the maximum plasma concentration (C<SUB>max</SUB>) of PP242 was 0.17±0.08μg/mL, while the elimination was moderately fast (T<SUB>1/2</SUB>: 172.18±45.54min). All of the obtained information on the metabolite identification and pharmacokinetic parameter elucidation could facilitate the further development of PP242.</P> <P><B>Highlights</B></P> <P> <UL> <LI> Metabolite identification and pharmacokinetic analysis of PP242 were performed in SD rats. </LI> <LI> A phase I and a phase II metabolites were identified by the <I>in vitro</I> and <I>in vivo</I> studies. </LI> <LI> Hydroxylation and glucuronide conjugation were the major pathways for the PP242 metabolism in rats. </LI> <LI> The C<SUB>max</SUB> was 0.17±0.08μg/mL, and T<SUB>1/2</SUB> was 172.18±45.54min. </LI> </UL> </P>
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