• 제목/요약/키워드: Molecular interactions

검색결과 923건 처리시간 0.027초

Molecular Docking Studies of p21-Activated Kinase-1 (PAK1) Inhibitors

  • Balupuri, Anand;Balasubramanian, Pavithra K.;Cho, Seung Joo
    • 통합자연과학논문집
    • /
    • 제9권3호
    • /
    • pp.161-165
    • /
    • 2016
  • The p21-activated kinase-1 (PAK1) has emerged as a potential target for anticancer therapy. It is overexpressed in ovarian, breast and bladder cancers. This suggests that PAK1 may contribute to tumorigenesis. 4-azaindole derivatives are reported as potent PAK1 inhibitors. The present work deals with the molecular docking studies of 4-azaindoles with PAK1. Probable binding mode of these inhibitors has been identified by molecular modeling. Docking results indicated that hydrogen bonding interactions with Glu345 and Leu347 are responsible for governing inhibitor potency of the compounds. Additionally, Val284, Val328, Met344 and Leu396 were found to be accountable for hydrophobic interactions inside the active site of PAK1.

Osmotic Cross Second Virial Coefficient ($B_{23}$) of Unfavorable Proteins: Modified Lennard-Jones Potential

  • Choi, Sang-Ha;Bae, Young-Chan
    • Macromolecular Research
    • /
    • 제17권10호
    • /
    • pp.763-769
    • /
    • 2009
  • A chromatographic method is used to measure interactions between dissimilar proteins in aqueous electrolyte solutions as a function of ionic strength, salt type, and pH. One protein is immobilized on the surface of the stationary phase, and the other is dissolved in electrolyte solution conditions flowing over that surface. The relative retention of proteins reflects the mean interactions between immobile and mobile proteins. The osmotic cross second virial coefficient calculated by assuming a proposed potential function shows that the interactions of unfavorable proteins depend on solution conditions, and the proposed model shows good agreement with the experimental data of the given systems.

Surface Interactions of Model Peptides for Mussel Adhesive Protein

  • Cho, Eun-Kyung;Lee, Yoon-Hee;Cho, Nam-Jun;Cha, Hyung-Joon
    • 한국생물공학회:학술대회논문집
    • /
    • 한국생물공학회 2003년도 생물공학의 동향(XIII)
    • /
    • pp.630-633
    • /
    • 2003
  • The mussel adhesive protein Mefp-1 is a natural, strong and durable adhesive that is stable under corrosive, saline conditions. Mefp-1 is found in the marine mussel Mytilus edulis and it has a molecular weight of ca. 130,000. The primary structure is mainly composed of repeating decapetides: Ala-Lys-Pro -Ser-Tyr Hyp-Hyp-Thr-DOPA-Lys. To elucidate the mechanism by which Mefp-1 bonds to metal surfaces, we have used surface-enhanced Raman spectroscopy to study the interactions of peptides related to the Mefp-1 decapeptide repeat with gold surfaces. We have concluded that the tyrosine residue and the carboxyl terminus interact strongly with the gold surface, and that proline and hydroxyproline constrain the conformations of the peptides, thereby limiting the types of possible interactions of the functional groups with the gold surface.

  • PDF

Controlling Intermolecular Interactions, Optical Property, and Charge Transport in Conjugated Polyelectrolytes for Applications in Opto-electronics Devices

  • Nguyen, Thuc-Quyen;Garcia, Andres;Yang, Renqiang;Bazan, Guillermo
    • 한국고분자학회:학술대회논문집
    • /
    • 한국고분자학회 2006년도 IUPAC International Symposium on Advanced Polymers for Emerging Technologies
    • /
    • pp.229-229
    • /
    • 2006
  • Recently there has been significant interest in utilizing functional semiconductor polymers for electronic and opto-electronic devices such as Light-emitting diodes, thin film field effect transistors, solar cells, displays, and chemical and biosensors. However, better materials and further understanding of their electronic properties are critical for devices based on these materials. In this work, we use various scanning probe techniques, spectroscopy, and device fabrication to study the molecular interactions, optical and charge transport properties in conjugated polyelectrolytes. Using chemical synthesis approach, we are able to tune the molecular packing and interactions in these materials, which in turn, influence their electronic properties and device performance.

  • PDF

대두단백겔의 물성에 미치는 분자결합력 저해 시약의 영향 (Effects of Various Reagents on Textural Properties of Soy Protein Gel)

  • 배동호;정호선
    • 한국식품저장유통학회지
    • /
    • 제5권1호
    • /
    • pp.65-71
    • /
    • 1998
  • The changes in gel characteristics of soy protein as a result of various reagents that alter specific interactions which affect the formation and textural properties of gels, were studied. The reagents were added to 15% soy protein solutions prior to heat treatment. The gels were not formed with urea, indicating that hydrogen bonds significantly contributed to the formation and hardness of soy protein gel. Hydrophobic interactions and disulfide bonds compensated for hydrogen bonds and the contributions of electrostatic interactions to gel hardness are relatively insignificant. The farce primarily responsible for gel cohesiveness appeared to be disulfide bonds, because a significant decrease in cohesiveness was found only with the presence of N-ethylmaleimide. Adhesiveness decreased only with the addition of urea, and thus the contribution of hydrogen bonding to adhesiveness of gel could be concluded to be resent. However, adhesiveness was suggested to be interpreted not only wile molecular forces involved in gel formation but also with hydration properties of protein.

  • PDF