• Title/Summary/Keyword: drug design

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A New Triterpenoid Saponin from Pulsatilla cernua

  • Fan, Wenhao;Liu, Jianyu;Gong, Yixia;Ma, Jing;Zhou, Nan;Xu, Yongnan
    • Natural Product Sciences
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    • v.19 no.2
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    • pp.150-154
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    • 2013
  • A new oleanane-type triterpenoid saponin together with six known saponins were isolated from the roots of Pulsatilla cernua. Their structures were elucidated on the basis of spectroscopic data, including 2D NMR spectra and chemical evidence. Compounds 1 and 6 are reported from this genus for the first time.

Problems and Countermeasures of Control Group Design in Randomized Controlled Trials of Herbal Medicine (한약제제 무작위 대조군 연구에서 대조군 설계의 문제점과 대안)

  • Yun, Young-Hee;Choi, In-Hwa
    • The Journal of Korean Medicine Ophthalmology and Otolaryngology and Dermatology
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    • v.21 no.2
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    • pp.94-101
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    • 2008
  • Objectives : To discuss the types of control groups in randomized controlled trials (RCTs) of herbal medicine, and to provide suggestions for improving the design of control group in future clinical trials. Methods : We reviewed the 8 articles about clinical trial design of Chinese herbal preparation which were published from 2005 through 2008. We selected those articles from CNKI(中國知識基礎施設工程(http://www.cnki.net)). Results : It is necessary to have control group in randomized controlled trials(RCTs) of Korean herbal preparation. But there are problems in the selection of appropriate control group drug. This paper lists several problems about the choice of control drug and puts forward some proposals and countermeasures. There are problems such as ethics and manufacturing matching placebo and positive control herbal drug. Conclusion : To improve the quality of control group design, we introduce standard drug plus placebo drug method and add-on research for placebo control group design, double dummy technique, using negative control drug or composite control drug for active control group design.

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De Novo Drug Design Using Self-Attention Based Variational Autoencoder (Self-Attention 기반의 변분 오토인코더를 활용한 신약 디자인)

  • Piao, Shengmin;Choi, Jonghwan;Seo, Sangmin;Kim, Kyeonghun;Park, Sanghyun
    • KIPS Transactions on Software and Data Engineering
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    • v.11 no.1
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    • pp.11-18
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    • 2022
  • De novo drug design is the process of developing new drugs that can interact with biological targets such as protein receptors. Traditional process of de novo drug design consists of drug candidate discovery and drug development, but it requires a long time of more than 10 years to develop a new drug. Deep learning-based methods are being studied to shorten this period and efficiently find chemical compounds for new drug candidates. Many existing deep learning-based drug design models utilize recurrent neural networks to generate a chemical entity represented by SMILES strings, but due to the disadvantages of the recurrent networks, such as slow training speed and poor understanding of complex molecular formula rules, there is room for improvement. To overcome these shortcomings, we propose a deep learning model for SMILES string generation using variational autoencoders with self-attention mechanism. Our proposed model decreased the training time by 1/26 compared to the latest drug design model, as well as generated valid SMILES more effectively.

Darapladib Binds to Lipoprotein-Associated Phospholipase A2 with Meaningful Interactions

  • Do, Kyoung-Rok;Kim, Chul;Chang, Byungha;An, Seong Soo A.;Shin, Jae-Min;Yea, Sang-Jun;Song, Mi-Young;No, Kyoung Tai;Lee, Jee-Young
    • Bulletin of the Korean Chemical Society
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    • v.35 no.1
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    • pp.250-252
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    • 2014
  • Lipoprotein-associated phospholipase A2 (Lp-$PLA_2$) is a crucial enzyme in atherosclerosis as a potential drug target. The most remarkable Lp-$PLA_2$ inhibitory drug is Darapladib. We determined the binding pose of Darapladib to Lp-$PLA_2$ through docking study. Darapladib formed two hydrogen bonding interactions with the side chain of Tyr160 and Gln352 and several pi-pi interactions with aromatic and aliphatic hydrophobic residues of Lp-$PLA_2$. It is known that the dietylpropan-amine moiety of Darapladib has influence on the improvement of its oral bioavailability and we supposed this in our docking results.

Development of Large Volume of Highly Viscoelastic Drug Infuser (대용량 고점탄성 약물 주입기 개발)

  • Bang, Jun Ho;Kwon, Soonwoo;Kang, Taewon
    • Journal of the Korean Society of Manufacturing Technology Engineers
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    • v.26 no.1
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    • pp.36-43
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    • 2017
  • A drug infuser is a well-known device that is widely used in various areas of clinical practice. However, some materials used in the drug infuser have been developed for particular purposes and thus, their design characteristics have to be changed considerably. Especially, the implications of a new filler in the drug infuser have migrated to the areas of body corrections in plastic surgery. In this study, the design process of a drug infuser managing a large content volume has been studied from the perspective of structure safety. A new design of the drug infuser that uses a 10 cc filler with high viscosity is presented. Finite element analysis is used to confirm that the assembled drug infuser is safe enough to hold the required loading of 490 N. Furthermore, the final prototype of the drug infuser was successful in reducing the weight up to 400 g without compromising the safety.

The Effect of Drug Abuse Prevention Program for Elementary School Students (초등학생을 위한 약물남용예방 프로그램의 적용 효과)

  • 성정혜;박정숙
    • Journal of Korean Academy of Nursing
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    • v.34 no.3
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    • pp.421-429
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    • 2004
  • Purpose: This study is to evaluate the effects of drug abuse prevention program for elementary school students. Method: The design of this study is nonequivalent control group pretest-posttest design. The subjects of experimental group were 27 students and the subjects of control group were 25 students in fifth grade of elementary school in C City, Gyeongsangbuk-do. The experimental group had Drug Abuse Prevention Program, which was two days per week program, for 5 weeks. And post-test was carried out in the same way as the pre-test. Data analysis was done using frequency, percentage, mean, standard deviation, Chi-square test, t-test, Paired Samples t-test using with SPSS WIN 11.0. Result: the experimental group, to which drug abuse prevention program was given, was improved in knowledge of drug and unacceptable attitude of drug compared to the control group, but there were no significant differences of self-esteem and assertiveness between two groups. Conclusion: The drug abuse prevention program was effective to increase knowledge and attitude of drug in elementary school students.

Cryo-EM as a powerful tool for drug discovery: recent structural based studies of SARS-CoV-2

  • Han‑ul Kim;Hyun Suk Jung
    • Applied Microscopy
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    • v.51
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    • pp.13.1-13.7
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    • 2021
  • The novel coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has arisen as a global pandemic affecting the respiratory system showing acute respiratory distress syndrome (ARDS). However, there is no targeted therapeutic agent yet and due to the growing cases of infections and the rising death tolls, discovery of the possible drug is the need of the hour. In general, the study for discovering therapeutic agent for SARS-CoV-2 is largely focused on large-scale screening with fragment-based drug discovery (FBDD). With the recent advancement in cryo-electron microscopy (Cryo-EM), it has become one of the widely used tools in structural biology. It is effective in investigating the structure of numerous proteins in high-resolution and also had an intense influence on drug discovery, determining the binding reaction and regulation of known drugs as well as leading the design and development of new drug candidates. Here, we review the application of cryo-EM in a structure-based drug design (SBDD) and in silico screening of the recently acquired FBDD in SARS-CoV-2. Such insights will help deliver better understanding in the procurement of the effective remedial solution for this pandemic.

Mathematical Optimization Techniques in Drug Product Design and Process Analysis. Optimization Techniques in Tablet Design (의약품 제조설계 및 조작분석의 최적화에 관한 연구 - 정제제조의 최적화)

  • 김용배
    • YAKHAK HOEJI
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    • v.18 no.1
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    • pp.49-58
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    • 1974
  • Tablet product design problem was structured as constrained optimization problem and subsequently solved by multiple regression analysis and Lagrangian method of optimization. Aluminum flufenamate was the drug chosen and microcrystalline cellulose nad starch were the binder and disintegrant, respectivley. The effect of the binder and disintegrant concentration on tablet hardness, friability, volume, in vitro release rate, and urinary excretion rate of drug in human subjects was recorded. Since a reasonably rapid release rate of drug is generally an important objective in the design of solid dosage form, optimization of this parameter was employed in studying the applicability of constrained optimization to a pharmaceutical product design problem. In addition to finding optimal sitivity analysis studies to such problems was also illustratd. It would appear that prediction of the in vivo t$_{50%}$ response from a knowledge of the incitro t$_{50%}$ response can be made fairly accurately for the tablet system used in this study.

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