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Quantitative structure-activity relationship studies in medicinal chemistry

Li, Ju-Yun
http://rave.ohiolink.edu/etdc/view?acc_num=case1062596938

Abstract Details

1995, Doctor of Philosophy, Case Western Reserve University, Chemistry.
In the past few decades, the logarithm of the partition coefficient (log P) in n-octanol/water system has attracted much attention in QSAR studies due to its strong relationship to the transport process through cell membranes. In this work, a program for the calculation of log P values was successfully developed and implemented. The parameters used in the model are basic functional groups and correction factors identified by the Computer Automated Structure Evaluation (CASE) program. The activities of chemicals in biological systems inevitably relate to their structures. The MULTIple Computer Automated Structure Evaluation (MULTICASE) methodology has been used to study the possible causal relationships that may exist between the structures and their biological activity. The following systems have been studied succesfully: the in vitro anti-Mycobacterium avium activity of quinolones, the antibacterial activity of quinolones against Gram-positive and Gram-negative bacteria, cytotoxicity potential of quinolones in mammalian cells, and the Ca2+ influx agonist activity of capsaicin analogues. In the study of Ca2+ influx activity of capsaicin analogues, molecular modeling and conformational analysis were also employed to elucidate the detailed conformational profile of the assumed pharma cophore
Gilles Klopman (Advisor)
204 p.
Chemistry, Pharmaceutical
Medicinal chemistry; Structure/activity

Recommended Citations

Citations

  • Li, J.-Y. (1995). Quantitative structure-activity relationship studies in medicinal chemistry [Doctoral dissertation, Case Western Reserve University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=case1062596938

    APA Style (7th edition)

  • Li, Ju-Yun. Quantitative structure-activity relationship studies in medicinal chemistry. 1995. Case Western Reserve University, Doctoral dissertation. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=case1062596938.

    MLA Style (8th edition)

  • Li, Ju-Yun. "Quantitative structure-activity relationship studies in medicinal chemistry." Doctoral dissertation, Case Western Reserve University, 1995. http://rave.ohiolink.edu/etdc/view?acc_num=case1062596938

    Chicago Manual of Style (17th edition)

case1062596938
772
© 1995, all rights reserved.
This open access ETD is published by Case Western Reserve University School of Graduate Studies and OhioLINK.