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Publication Metadata only Metal complexes of uracil derivatives with cytotoxicity and superoxide scavenging activity(2012-03-01) Supaluk Prachayasittikul; Apilak Worachartcheewan; Ratchanok Pingaew; Thummaruk Suksrichavalit; Chartchalerm Isarankura-Na-Ayudhya; Somsak Ruchirawat; Virapong Prachayasittikul; Srinakharinwirot University; Mahidol University; Chulabhorn Research Institute5-Substituted uracils were reported to be important core structure of diverse therapeutics. Herein, novel mixed ligand transition metal (Mn, Cu, Ni) complexes of 5-iodouracil (5Iu) with 8-hydroxyquinoline or 8HQ (1-3) and 5-nitrouracil (5Nu) with 8...HQ (4-6) have been synthesized. The metal complexes 1-6 exert significant cytotoxicity against HepG2, A-549, HuCCA-1 and MOLT-3 cell lines. Particularly, the cytotoxicities of tested complexes against HepG2 cells show their IC 50 values lower thanPublication Metadata only Synthesis, anticancer activity and QSAR study of 1,4-naphthoquinone derivatives(2014-09-12) Veda Prachayasittikul; Ratchanok Pingaew; Apilak Worachartcheewan; Chanin Nantasenamat; Supaluk Prachayasittikul; Somsak Ruchirawat; Virapong Prachayasittikul; Mahidol University; Srinakharinwirot University; Chulabhorn Research Institute; Chulabhorn Graduate Institute; Ministry of Educationthe HepG2, HuCCA-1 and A549 cell lines was found to be m-acetylphenylamino-1,4-naphthoquinone (8) affording IC50values of 4.758, 2.364 and 12.279 μM, respectively. On the other hand, p-acetylphenylamino-1,4-naphthoquinone (9) exhibited the most potent....1881. The effects of substituents at the 2-amino position on the naphthoquinone core structure and its corresponding influence on the cytotoxic activity were investigated by virtually constructing additional 1,4-naphthoquinone compounds (13-36) for which cytotoxicPublication Open Access Discovery of novel 1,2,3-triazole derivatives as anticancer agents using QSAR and in silico structural modification(2015-10-05) Veda Prachayasittikul; Ratchanok Pingaew; Nuttapat Anuwongcharoen; Apilak Worachartcheewan; Chanin Nantasenamat; Supaluk Prachayasittikul; Somsak Ruchirawat; Virapong Prachayasittikul; Mahidol University. Faculty of Medical Technology. Department of Clinical Microbiology and Applied Technology; Mahidol University. Faculty of Medical Technology. Center of Data Mining and Biomedical InformaticsConsiderable attention has been given on the search for novel anticancer drugs with respect to the disease sequelae on human health and well-being. Triazole is considered to be an attractive scaffold possessing diverse biological activities. Structural modification on the privileged structures is noted as an effective strategy towards successful design and development of novel drugs. The quantitative structure–activity relationships (QSAR) is well-known as a powerful computational tool to facilitate the discovery of potential compounds. In this study, a series of thirty-two 1,2,3-triazole derivatives (1–32) together with their experimentally measured cytotoxic activities against four cancer cell lines i.e., HuCCA-1, HepG2, A549 and MOLT-3 were used for QSAR analysis. Four QSAR models were successfully constructed with acceptable predictive performance affording RCV ranging from 0.5958 to 0.8957 and RMSE CV ranging from 0.2070 to 0.4526. An additional set of 64 structurally modified triazole compounds (1A–1R, 2A–2R, 7A–7R and 8A–8R) were constructed in silico and their predicted cytotoxic activities were obtained using the constructed QSAR models. The study suggested crucial moieties and certain properties essential for potent anticancer activity and highlighted a series of promising compounds (21, 28, 32, 1P, 8G, 8N and 8Q) for further development as novel triazole-based anticancer agents.Publication Open Access Classification of P-glycoprotein-interacting compounds using machine-learning methods(2015-07) Watshara Shoombuatong; Apilak Worachartcheewan; Veda Prachayasittikul; Chanin Nantasenamat; Virapong Prachayasittikul; Mahidol University. Faculty of Medical Technology. Center of Data Mining and Biomedical Informaticsfunction of their physicochemical properties. The models provided good predictive performance, producing MCC values in the range of 0.739-1 for internal cross-validation and 0.665-1 for external validation. The study provided simple and interpretable modelsPublication Open Access Copper Complexes of Nicotinic-Aromatic Carboxylic Acids as Superoxide Dismutase Mimetics(Mahidol University, 2008) Thummaruk Suksrichavalit; Supaluk Prachayasittikul; Theeraphon Piacham; Chartchalerm Isarankura-Na-Ayudhya; Chanin Nantasenamat; Virapong Prachayasittikul) at the B3LYP/LANL2DZ level of theory. Interestingly, the SOD activity of the copper complex CuNA/Ph was positively correlated with the electron affinity (EA) value. The two quantum chemical parameters, highest occupied molecular orbital (HOMO) and lowest... shown to possess the lowest HOMO energy. These findings demonstrate a great potential for the development of value-added metallovitamin-based therapeutics.Publication Open Access Modeling the LPS neutralization activity of anti-endotoxins(2009) Chadinee Thippakorn; Thummaruk Suksrichavalit; Chanin Nantasenamat; Tanawut Tantimongcolwat; Chartchalerm Isarankura-Na-Ayudhya; Thanakorn Naenna; Virapong Prachayasittikul-out crossvalidation were well correlated with the experimental values as observed from the correlation coefficient and root mean square error of 0.930 and 0.162, respectively. Similarly, the external testing set also yielded good predictivityPublication Open Access Origin of aromatase inhibitory activity via proteochemometric modeling(2016-04) Saw Simeon; Ola Spjuth; Maris Lapins; Chanin Nantasenamat; Jarl ES Wikberg; Virapong Prachayasittikul; Mahidol University. Faculty of Medical Technology. Center of Data Mining and Biomedical InformaticsAromatase, the rate-limiting enzyme that catalyzes the conversion of androgen to estrogen, plays an essential role in the development of estrogen-dependent breast cancer. Side effects due to aromatase inhibitors (AIs) necessitate the pursuit of novel inhibitor candidates with high selectivity, lower toxicity and increased potency. Designing a novel therapeutic agent against aromatase could be achieved computationally by means of ligand-based and structure-based methods. For over a decade, we have utilized both approaches to design potential AIs for which quantitative structure-activity relationships and molecular docking were used to explore inhibitory mechanisms of AIs towards aromatase. However, such approaches do not consider the effects that aromatase variants have on different AIs. In this study, proteochemometrics modeling was applied to analyze the interaction space between AIs and aromatase variants as a function of their substructural and amino acid features. Good predictive performance was achieved, as rigorously verified by 10-fold cross-validation, external validation, leave-one-compound-out cross-validation, leave-one-protein-out cross-validation and Y-scrambling tests. The investigations presented herein provide important insights into the mechanisms of aromatase inhibitory activity that could aid in the design of novel potent AIs as breast cancer therapeutic agents.Publication Open Access Derivatives (halogen, nitro and amino) of 8-hydroxyquinoline with highly potent antimicrobial and antioxidant activities(2016-07) Rungrot Cherdtrakulkiat; Somchai Boonpangrak; Nujarin Sinthupoom; Supaluk Prachayasittikul; Somsak Ruchirawat; Virapong Prachayasittikul; Mahidol University. Faculty of Medical Technology. Department of Clinical Microbiology and Applied Technology; Mahidol University. Faculty of Medical Technology. Center for Innovation Development and Technology Transfer; Mahidol University. Faculty of Medical Technology. Center of Data Mining and Biomedical Informaticsagainst Gram-positive bacteria including diploid fungi and yeast with MIC values in the range of 3.44-13.78 μM. Moreover, the halogenated 8HQ, especially 7-bromo-8HQ (4) and clioquinol (6), displayed a high antigrowth activity against Gram-negative... of P. aeruginosa with the MIC value of 84.14 μM; cloxyquin (3) showed a strong activity against L. monocytogenes and P. shigelloides with MIC values of 5.57 and 11.14 μM, respectively. Most compounds displayed an antioxidant activity. Specifically, 5Publication Open Access The Identification of Functional Non-Synonymous SNP in Human ATP Binding Cassette (ABC), Subfamily Member 7 Gene: Application of Bioinformatics Tools in Biomedicine.(Mahidol University, 2011) Pornlada Nuchnoi; Duangdao Nantakomol; Vasunun Chumchua; Chotiros Plabplueng; Chartchalerm Isarankura-Na-Ayudhya; Virapong PrachayasittikulThe prediction of functional single nucleotide polymorphism (SNP) is promising in modern genetics analysis. Computational biology technology has facilitated an increase in the successful rate of genetic association study and reduced the cost of genotyping. In the present study, we applied various bioinformatics tools for the selection of high potentially functional nsSNP and determined the linkage disequilibrium (LD) structure of ATP-binding cassette transporter member 7 (ABCA7) genes in HapMap populations. Two functional polymorphisms (rs3752233 and rs3752246) were identified on the basis of less protein stability, a low likelihood of mutability, a changing of protein structure and function. Interestingly, a completed LD between rs3752233 (R463H) and rs4147918 (Q1686R) was detected in Utah residents with ancestry from northern and western Europe (CEU) populations. In addition, the difference of the LD pattern between the populations observed highlighted the essential role of the construction of an LD map for designing and interpreting genetic association study. Studies herein convey the empirical guidelines for conduction of ABCA7 genetic association study via bioinformatics and computational application.Publication Open Access Bioactive azafluorenone alkaloids from polyalthia debilis (Pierre) finet and gagnep(2009) Supaluk Prachayasittikul; Patumporn Manam; Maneekarn Chinworrungsee; Chartchalerm Isarankura-Na-Ayudhya; Somsak Ruchirawat; Virapong PrachayasittikulThis study investigated bioactive extracts of Polyalthia debilis (Annonaceae) with antimicrobial, antimalarial and cytotoxic activities. Extensive chromatographic isolations provided azafluorenone alkaloids; onychine (1) and 7-methoxyonychine (2) together with a mixture of β–sitosterol and stigmasterol. The two alkaloids were isolated from the P. debilis for the first time. Isolated fractions containing a mixture of triterpenoids (C7, C8 and C9) exhibited the most potent antimicrobial activity against many bacterial strains with minimum inhibitory concentration of 64 μg/mL. Fractions with antimalarial and cytotoxic activities were also observed. The findings suggest the potential use of P. debilis in medicinal applications.