• 제목/요약/키워드: Drug Design

검색결과 598건 처리시간 0.029초

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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    • 제19권2호
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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.

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

  • 윤영희;최인화
    • 한방안이비인후피부과학회지
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    • 제21권2호
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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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Self-Attention 기반의 변분 오토인코더를 활용한 신약 디자인 (De Novo Drug Design Using Self-Attention Based Variational Autoencoder)

  • ;최종환;서상민;김경훈;박상현
    • 정보처리학회논문지:소프트웨어 및 데이터공학
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    • 제11권1호
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    • pp.11-18
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    • 2022
  • 신약 디자인은 단백질 수용체와 같은 생물학적 표적과 상호작용할 수 있는 약물 후보물질을 식별하는 과정이다. 전통적인 신약 디자인 연구는 약물 후보 물질 탐색과 약물 개발 단계로 구성되어 있으나, 하나의 신약을 개발하기 위해서는 10년 이상의 장시간이 요구된다. 이러한 기간을 단축하고 효율적으로 신약 후보 물질을 발굴하기 위하여 심층 학습 기반의 방법들이 연구되고 있다. 많은 심층학습 기반의 모델들은 SMILES 문자열로 표현된 화합물을 재귀신경망을 통해 학습 및 생성하고 있으나, 재귀신경망은 훈련시간이 길고 복잡한 분자식의 규칙을 학습시키기 어려운 단점이 있어서 개선의 여지가 남아있다. 본 연구에서는 self-attention과 variational autoencoder를 활용하여 SMILES 문자열을 생성하는 딥러닝 모델을 제안한다. 제안된 모델은 최신 신약 디자인 모델 대비 훈련 시간을 1/26로 단축하는 것뿐만 아니라 유효한 SMILES를 더 많이 생성하는 것을 확인하였다.

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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    • 제35권1호
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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.

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

  • 방준호;권순우;강태원
    • 한국생산제조학회지
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    • 제26권1호
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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.

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

  • 성정혜;박정숙
    • 대한간호학회지
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    • 제34권3호
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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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    • 제51권
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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.

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

  • 김용배
    • 약학회지
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    • 제18권1호
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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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