• Herbal Formula Science
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• 제31권4호
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• pp.245-252
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• 2023

Objectives : The purpose of this study was to explore the compounds, targets and related diseases of garlic by the approaches of network pharmacology and bioinformatics in traditional chinese medicine. Methods : We investigated components and their target molecules of garlic using SymMap and TCMSP and they were compared with analysis platform. Results : 56 potential compounds were identified in garlic, 26 of which contained target information, and it was found that these 26 compounds and 154 targets interact with each other through a combination of 243 compounds. In addition, Apigenin was linked to the most targeted gene (78) in 26 compounds, followed by Kaempferol (61 genes), Nicotic Acid (14 genes), Geraniol (11 genes), Eee (10 genes), and Sobrol A (9 genes). Among 56 potential compounds, three compounds (Kaempferol, Dipterocarpol, and N-Methyl cytisine) corresponded to the active compound by screening criterion Absorption, Distribution, Metabolism, Excretion (ADME). In addition, 12 compounds in 56 potential compounds were associated with gastrointestinal (GI) motility disorder. Among them, Kaempferol was a compound that met the ADME parameters and the rest were potential compounds that did not meet. Also, Kaempferol was closely related to GI motility disorder, indicating that this Kaempferol could be a candidate for potential medical efficacy. Conclusions : It shows the relationship between the compound of garlic, an herbal supplement, and the biological process associated with GI motility disorder. These results are thought to help develop strategies for treating GI motility disorders.

• Molecular & Cellular Toxicology
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• 제1권1호
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• pp.13-16
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• 2005

The current vision of toxicogenomics is the development of methods or platforms to predict toxicity of un characterized chemicals by using '-omics' information in pre-clinical stage. Because each chemical has different ADME (absorption, distribution, mechanism, excretion) and experimental animals have lots of variation, precise prediction of chemical's toxicity based on '-omics' information and toxicity data of known chemicals is very difficult problem. So, the importance of bioinformatics is more emphasized on toxicogenomics than other functional genomics studies because these problems can not be solved only with experiments. Thus, toxicoinformatics covers all information-based analytical methods from gene expression (bioinformatics) to chemical structures (cheminformatics) and it also deals with the integration of wide range of experimental data for further extensive analyses. In this review, the overall strategy to toxicoinformatics is discussed.

• Korean Journal of Clinical Pharmacy
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• 제1권1호
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• pp.1-7
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• 1991

Folates are involved in a variety of important biosynthesis by way of donating one carbon unit. Since folate metabolism was well understood a number of antifol have been developed. Among these antifols, aminopterin was first used in the treatment of childhood leukemia. However due to its toxicity and purity problems. it was immediately replaced by another antifols. methotrexate (MTX). MTX is shown to be active against various malignancies including leukemia breast cancer, osteogenic sarcoma, and head and neck cancer. Clinically, MTX therapy is divided into 3 categories. depeding on the dose administered; low-dose is defined as doses < $80\;mg/m^2$ intermediate-dose as doses $\geqq\;80\;mg/m^2$ and < $1000\;mg/m^2$ and high-dose as doses $\geqq\;1000\;mg/m^2$. Leucovorin should be administered to minimize MTX toxicities when MTX doses are greater than $80-100\;mg/m^2$. The clinical pharmacokinetics (ADME) of MTX is discussed in this text.

• Proceedings of the Korean Society of Applied Pharmacology
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• 한국응용약물학회 1993년도 제2회 신약개발 연구발표회 초록집
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• pp.133-133
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• 1993

DA-125의 rat blood중 분해반감기는 4.28분으로, DA-125는 정맥 투여후 신속히 M1으로 분해되었으며, DA-125는 투여 10분 후부터 검출되지 않았다. Mouse에 25mg/kg 정맥주사 한 후의 M1의 phamacokinetic parameter는 terminal t$\frac{1}{2}$ 344분, MRT 371분, Vss 25.7 $\ell$/kg, CL$_{total}$ 69.3 ml/min/kg이었으며 투여 2hr후에 M1및 대사체가 폐, 위, 신장등에는 다량 존재하였으나 심장에서는 검출되지 않았다. Rat에 10 mg/kg 정맥주사한 후의 혈장농도는 terminal phase에 도달하지 못하고 혈장농도가 변동을 나타내었다. 담즙으로의 배설은 주로 M2의 형태로 이루어졌으며 M1이 소량 차지하고 M3와 M4는 검출되지 않았다. DA-125는 rat 및 mouse liver homogenate에 의해 대사되어 FT-ADM(M1) ,13-dihy-dro FT-ADM(M2), 7-deoxy-adriamycinone(M3) 및 7-deoxy-13-dihydro adriamyci-none(M4)를 형성하였다. DA-125는 혐기, 호기 및 보효소, 종차에 관계얼이 반응개시 30분후에 약 90%가 분해되었으나 각 대사체의 생성여부 및 속도는 조건에 따라 변화하였다.

• Proceedings of the Korean Society for Bioinformatics Conference
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• 한국생물정보시스템생물학회 2005년도 BIOINFO 2005
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• pp.134-138
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• 2005

The design of ion channel targeted library is a valuable methodology that can aid in the selection and prioritization of potential ion channel-likeness for ion-channel-targeted bio-screening from large commercial available chemical pool. The differences of property profiling between the 93 ion-channel active compounds from MDDR and CMC database and the ACDSC compounds were classified by suitable descriptors calculated with preADME software. Through the PCA, clustering, and similarity analysis, the compounds capable of ion channel activity were defined in ACDSC compounds pool. The designed library showed a tendency to follow the property profile of ion-channel active compounds and can be implemented with great time and economical efficiencies of ligand-based drug design or virtual high throughput screening from an enormous small molecule space.

• Journal of Ginseng Research
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• 제47권2호
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• pp.283-290
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• 2023

Hypercoagulability is frequently observed in patients with severe coronavirus disease-2019 (COVID-19). Platelets are a favorable target for effectively treating hypercoagulability in COVID-19 patients as platelet hyperactivity has also been observed. It is difficult to develop a treatment for COVID-19 that will be effective against all variants and the use of antivirals may not be fully effective against COVID-19 as activated platelets have been detected in patients with COVID-19. Therefore, patients with less severe side effects often turn toward natural remedies. Numerous phytochemicals are being investigated for their potential to treat a variety of illnesses, including cancer and bacterial and viral infections. Natural products have been used to alleviate COVID-19 symptoms. Panax ginseng has potential for managing cardiovascular diseases and could be a treatment for COVID-19 by targeting the coagulation cascade and platelet activation. Using molecular docking, we analyzed the interactions of bioactive chemicals in P. ginseng with important proteins and receptors involved in platelet activation. Furthermore, the SwissADME online tool was used to calculate the pharmacokinetics and drug-likeness properties of the lead compounds of P. ginseng. Dianthramine, deoxyharrtingtonine, and suchilactone were determined to have favorable pharmacokinetic profiles.

• Journal of Radiopharmaceuticals and Molecular Probes
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• 제6권1호
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• pp.20-26
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• 2020

Accelerator mass spectrometry (AMS) is a powerful detection technique with the exquisite sensitivity and high precision compared with other traditional analytical techniques. Accelerator mass spectrometry can be widely applied in the technique of radiocarbon dating in the fields of archeology, geology and oceanography. The ability of accelerator mass spectrometry to measure rare ¹⁴C concentrations in microgram and even sub-microgram amounts suggests that extension of ¹⁴C-accelerator mass spectrometry to biomedical field is a natural and attractive application of the technology. Drug development processes are costly, risky, and time consuming. However, the use of ¹⁴C-accelerator mass spectrometry allows absorption, distribution, metabolism and excretion (ADME) studies easier to understand pharmacokinetics of drug candidates. Over the last few decades, accelerator mass spectrometry and its applications to preclinical/clinical trials have significantly increased. For accelerator mass spectrometry analysis of biological samples, graphitization processes of samples are important. In this paper, we present a detailed sample preparation procedure to apply to graphitization of biological samples for accelerator mass spectrometry.

• Proceedings of the Korean Society of Applied Pharmacology
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• 한국응용약물학회 1995년도 춘계학술대회
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• pp.108-108
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• 1995

Pharmacokinetic studies on time-course of blood levels, tissue distribution, and excretion of G009, a potential hepatoprotective agent, were performed in male rats after a single oral dose(20mg/kg) of $\^$14/C-labelled G009. The radioactivity concentrations in plasma during 0～3 hours are low, but subsequently increase to a maximum at 12 hours after dosing. $\^$14/C-G009 was well distributed to all tissue. Tissue concentration profiles of radioactivity vary among tissues on time-course after administration. G009(single oral dosage) was distributed and/or absorbed at gastric intestines and excretional organs for initial time of 0-7 hours, and distributed to most tissue at 12-24 hours. In special, the concentration of radioactivity in tiller at 48 hours were 1% of total radioactivity of $\^$14/C-G009 administered. The expired air, urinary and fecal excretion of radioactivity within 24hours after administration were 61.5%, 1.9% and 21.2% of total radioactivity of $\^$14/C-G009 administered. The biliary excretion of radioactivity in rat increased slightly for 0-6 hours after administration. The biliary excretion of radioactivity within 48hours were 1.97%.

• YAKHAK HOEJI
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• 제51권6호
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• pp.463-468
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• 2007

Chong Myung Tang is consisted of three medicinal herbs (Acori Graminei Rhizoma, Polygalae Radix and Hoelen cum Radix). It has been used as a medicine for the purpose of learning and memory improvement. In this paper, Chong Myung Tang was screened the biological activities for Alzheimer's disease. The extract (70% ethanol) of Acari Graminei Rhizoma (1 mg/ml) showed that acetylcholinesterase (AChE) and amyloid beta ($A{\beta}$) peptide aggregation inhibitory potency are 43.1% and 76.5%, respectively. The extract of Polygalae Radix showed inhibitory activity against $A{\beta}_{1-42}$ peptide aggregation (51.5%). To predict the drug-likeness, oral absorption ability; blood-brain barrier (BBB) penetraion rate, mutagenecity and carcinogenicity; in silico screening was performed against 16 compounds in the three medicinal herbs. According to the results, all compounds have appropriate chemical structures as medicines. The six compounds in Acori Graminei Rhizoma and the five compounds in Hoelen cum Radix showed excellent oral absorption rate and BBB penetration rate. The four compounds in Polygalae Radix showed excellent oral absorption rate, but their BBB penetration was presented low rate. And, the extract of Hoelen cum Radix didn't show AChE and $A{\beta}_{1-42}$ peptide aggregation inhibitory activities in vitro. Therefore, their activity in brain may be other mechanism. According to all of the results, in silico prediction technology is convenient and effective to determine biological active compounds in medicinal herbs.

• Bulletin of the Korean Chemical Society
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• 제33권4호
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• pp.1123-1127
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• 2012

P-gp (P-glycoprotein) is a member of the ATP binding cassette (ABC) family of transporters. It transports many kinds of anticancer drugs out of the cell. It plays a major role as a cause of multidrug resistance (MDR). MDR function may be a cause of the failure of chemotherapy in cancer and influence pharmacokinetic properties of many drugs. Hence classification of candidate drugs as substrates or nonsubstrate of the P-gp is important in drug development. Therefore to identify whether a compound is a P-gp substrate or not, in silico method is promising. Recursive Partitioning (RP) method was explored for prediction of P-gp substrate. A set of 261 compounds, including 146 substrates and 115 nonsubstrates of P-gp, was used to training and validation. Using molecular descriptors that we can interpret their own meaning, we have established two models for prediction of P-gp substrates. In the first model, we chose only 6 descriptors which have simple physical meaning. In the training set, the overall predictability of our model is 78.95%. In case of test set, overall predictability is 69.23%. Second model with 2D and 3D descriptors shows a little better predictability (overall predictability of training set is 79.29%, test set is 79.37%), the second model with 2D and 3D descriptors shows better discriminating power than first model with only 2D descriptors. This approach will be used to reduce the number of compounds required to be run in the P-gp efflux assay.