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>

GENERALIZATION OF THE HYBRID LOGISTIC MODEL FOR MORE THAN ONE RARE RISK FACTOR

Mamunur Rashid 한국데이터정보과학회 2008 한국데이터정보과학회지 Vol.19 No.1

Logistic models are commonly used to analyze case-control data. For case-control studies, if there tends be rare disease in the control group with the risk factors, then the estimation procedure using logistic regression model for such factors becomes difficult. To overcomesuch situation, Chen et. al. (2003) proposed a hybrid logistic model in which they first estimate the problematic risk factor assuming that proportions having disease of such risk factor are treated equal for all permissible strata of the other risk factors, and then the residual of the risk factors are modeled by using the logistic regression model. The purpose of this paper is to extend theoretically the hybrid logistic model for case-control studies for more than one rare risk factor.

Metabolite identification of AZD8055 in Sprague-Dawley rats after a single oral administration using ultra-performance liquid chromatography and mass spectrometry

Rashid, Md Mamunur,Oh, Hyun-A.,Lee, Hyunbeom,Jung, Byung Hwa Pergamon Press 2017 Journal of pharmaceutical and biomedical analysis Vol.145 No.-

<P><B>Abstract</B></P> <P>AZD8055 is an ATP-competitive specific dual mTOR inhibitor and exhibited potent antitumor activity on several types of solid tumors. However, the metabolism of AZD8055 in the body still remains unknown. In this study, metabolite identification of AZD8055 was performed using ultra high-performance liquid chromatography-ion trap mass spectrometry (UHPLC-IT-MS) through both <I>in vitro</I> and <I>in vivo</I> approaches using rat liver microsomes (RLMs) and rat plasma, urine and feces, respectively. A total of eight putative metabolites (five phase I and three phase II) were identified, and a tentative metabolic pathway was suggested for the first time. Considering the accurate mass and mass fragmentations of the detected metabolites, their plausible structures were suggested. Demethylation, hydroxylation, oxidation and morpholine ring opening were the major biotransformation processes for the phase-I metabolism, while phase-II metabolites were merely generated by the glucuronide conjugation reaction. The cumulative excretion of AZD8055 in urine and feces was 0.13% and 1.11% of the dose, respectively. When the semi-quantitative analysis of the metabolites was performed using UHPLC–MS/MS (ultra-performance liquid chromatography tandem mass spectrometry) to evaluate the overall trend of metabolites formation and excretion, AZD8055 was excreted more in the form of the metabolites than itself and their formation was very fast. Therefore it was presumed that biotransformation was playing a crucial role in its elimination. Ultimately, this study provides novel insights regarding the <I>in vitro</I> and <I>in vivo</I> biotransformations of AZD8055. Further investigations of metabolites of this potent anti-cancer compound could be beneficial for the antitumor drug design and development process.</P> <P><B>Highlights</B></P> <P> <UL> <LI> Metabolites of AZD8055 have been identified and a metabolic pathway is suggested. </LI> <LI> AZD8055 absorbs rapidly and the formation of metabolites is very fast. </LI> <LI> Demethylated and glucuronide conjugated metabolites are the major metabolites. </LI> <LI> AZD8055 shows significant inhibitory properties toward CYP3A4, CYP2C9 and CYP2E1. </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>

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).

Effects of π-conjugation on the charge-transport properties of hole-transporting materials featuring diphenylamine- π-quinacridone for perovskite solar cells: A theoretical study

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.

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.

Metabolite identification and pharmacokinetic profiling of PP242, an ATP-competitive inhibitor of mTOR using ultra high-performance liquid chromatography and mass spectrometry

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>

Heat of formation predictions of various nitro-substituted azoles by G4MP2-SFM scheme

Rashid, Md Al Mamunur,Cho, Soo Gyeong,Choi, Tae Hoon,Choi, Cheol Ho Springer-Verlag 2015 Theoretical chemistry accounts Vol.134 No.11

Metabolic profiling and investigation of the antitumor effects with metabolomic and lipidomic approach for PP242 using UPLC-MS

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.

Blockchain Technology for Combating Deepfake and Protect Video/Image Integrity

Md Mamunur Rashid,Suk-Hwan Lee,Ki-Ryong Kwon 한국멀티미디어학회 2021 멀티미디어학회논문지 Vol.24 No.8