• Title/Summary/Keyword: Molecular screening

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Design and Implementation of Service based Virtual Screening System in Grids (그리드에서 서비스 기반 가상 탐색 시스템 설계 및 구현)

  • Lee, Hwa-Min;Chin, Sung-Ho;Lee, Jong-Hyuk;Lee, Dae-Won;Park, Seong-Bin;Yu, Heon-Chang
    • Journal of KIISE:Computer Systems and Theory
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    • v.35 no.6
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    • pp.237-247
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    • 2008
  • A virtual screening is the process of reducing an unmanageable number of compounds to a limited number of compounds for the target of interest by means of computational techniques such as molecular docking. And it is one of a large-scale scientific application that requires large computing power and data storage capability. Previous applications or softwares for molecular docking such as AutoDock, FlexX, Glide, DOCK, LigandFit, ViSION were developed to be run on a supercomputer, a workstation, or a cluster-computer. However the virtual screening using a supercomputer has a problem that a supercomputer is very expensive and the virtual screening using a workstation or a cluster-computer requires a long execution time. Thus we propose a service-based virtual screening system using Grid computing technology which supports a large data intensive operation. We constructed 3-dimensional chemical molecular database for virtual screening. And we designed a resource broker and a data broker for supporting efficient molecular docking service and proposed various services for virtual screening. We implemented service based virtual screening system with DOCK 5.0 and Globus 3.2 toolkit. Our system can reduce a timeline and cost of drug or new material design.

Genetic Basis of Screening of Molecular Markers for Nuclear Polyhedrosis Virus Resistance in Bombyx mori L.

  • Chen, Keping;Yao, Qin;Wang, Yong;Cheng, Jialin
    • International Journal of Industrial Entomology and Biomaterials
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    • v.7 no.1
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    • pp.5-10
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    • 2003
  • The nuclear polyhedrosis virus (NPV) resistance of silkworm is controlled by a pair of dominant genes on autosome and micro-effect modificator genes on sex chromosome Z and has the phenomenon of patroclinal inheritance. Based on its hereditary characteristics, methods of preparing near isogenic lines and their $F_2$ populations for screening molecular markers were designed.

Screening of novel alkaloid inhibitors for vascular endothelial growth factor in cancer cells: an integrated computational approach

  • Shahik, Shah Md.;Salauddin, Asma;Hossain, Md. Shakhawat;Noyon, Sajjad Hossain;Moin, Abu Tayab;Mizan, Shagufta;Raza, Md. Thosif
    • Genomics & Informatics
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    • v.19 no.1
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    • pp.6.1-6.10
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    • 2021
  • Vascular endothelial growth factor (VEGF) is expressed at elevated levels by most cancer cells, which can stimulate vascular endothelial cell growth, survival, proliferation as well as trigger angiogenesis modulated by VEGF and VEGFR (a tyrosine kinase receptor) signaling. The angiogenic effects of the VEGF family are thought to be primarily mediated through the interaction of VEGF with VEGFR-2. Targeting this signaling molecule and its receptor is a novel approach for blocking angiogenesis. In recent years virtual high throughput screening has emerged as a widely accepted powerful technique in the identification of novel and diverse leads. The high resolution X-ray structure of VEGF has paved the way to introduce new small molecular inhibitors by structure-based virtual screening. In this study using different alkaloid molecules as potential novel inhibitors of VEGF, we proposed three alkaloid candidates for inhibiting VEGF and VEGFR mediated angiogenesis. As these three alkaloid compounds exhibited high scoring functions, which also highlights their high binding ability, it is evident that these alkaloids can be taken to further drug development pipelines for use as novel lead compounds to design new and effective drugs against cancer.

Antifungal Activities Against Plasmodiophora brassicae Causing Club Root

  • Kim, Bum-Joon;Choi, Gyung-Ja;Cho, Kwang-Yun;Yang, Hee-Jung;Shin, Choon-Shik;Lee, Chul-Hoon;Lim, Yoong-Ho
    • Journal of Microbiology and Biotechnology
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    • v.12 no.6
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    • pp.1022-1025
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    • 2002
  • Club root is one of the major diseases that occur in crucifers. It is caused by Plasmodiophora brassicae. In order to discover microbial biopesticides against P. brassicae, forty-eight Streptomyces isolated from soil were screened. Among these, three strains showed excellent pesticidal activities. We report results on in vivo screening with fermentation broths of these strains and identification of the strain taxa.

Stem Cells in Drug Screening for Neurodegenerative Disease

  • Kim, Hyun-Jung;Jin, Chang-Yun
    • The Korean Journal of Physiology and Pharmacology
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    • v.16 no.1
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    • pp.1-9
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    • 2012
  • Because the average human life span has recently increased, the number of patients who are diagnosed with neurodegenerative diseases has escalated. Recent advances in stem cell research have given us access to unlimited numbers of multi-potent or pluripotent cells for screening for new drugs for neurodegenerative diseases. Neural stem cells (NSCs) are a good model with which to screen effective drugs that increase neurogenesis. Recent technologies for human embryonic stem cells (ESCs) or induced pluripotent stem cells (iPSCs) can provide human cells that harbour specific neurodegenerative disease. This article discusses the use of NSCs, ESCs and iPSCs for neurodegenerative drug screening and toxicity evaluation. In addition, we introduce drugs or natural products that are recently identified to affect the stem cell fate to generate neurons or glia.

RET Proto Oncogene Mutation Detection and Medullary Thyroid Carcinoma Prevention

  • Yeganeh, Marjan Zarif;Sheikholeslami, Sara;Hedayati, Mehdi
    • Asian Pacific Journal of Cancer Prevention
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    • v.16 no.6
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    • pp.2107-2117
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    • 2015
  • Thyroid cancer is the most common endocrine neoplasia. The medullary thyroid carcinoma (MTC) is one of the most aggressive forms of thyroid malignancy,accounting for up to 10% of all types of this disease. The mode of inheritance of MTC is autosomal dominantly and gain of function mutations in the RET proto-oncogene are well known to contribute to its development. MTC occurs as hereditary (25%) and sporadic (75%) forms. Hereditary MTC has syndromic (multiple endocrine neoplasia type 2A, B; MEN2A, MEN2B) and non-syndromic (Familial MTC, FMTC) types. Over the last two decades, elucidation of the genetic basis of tumorigenesis has provided useful screening tools for affected families. Advances in genetic screening of the RET have enabled early detection of hereditary MTCs and prophylactic thyroidectomy for relatives who may not show any symptom sof the disease. In this review we emphasize the main RET mutations in syndromic and non syndromic forms of MTC, and focus on the importance of RET genetic screening for early diagnosis and management of MTC patients, based on American Thyroid Association guidelines and genotype-phenotype correlation.