Frontiers in Computational Chemistry

Volume: 1

Considering the Medium when Studying Biologically Active Molecules: Motivation, Options and Challenges

Author(s): Liliana Mammino and Mwadham M. Kabanda

Pp: 197-256 (60)

DOI: 10.2174/9781608058648115010008

* (Excluding Mailing and Handling)

Abstract

The computational study of biologically active molecules plays important roles in drug development, as it provides information on molecular properties which, in turn, determine the biological activities of compounds. Within a living organism, molecules are within a medium and, therefore, their activity is exerted in a medium. Because of this, knowing how the presence of a medium influences the properties of a given molecule is important for drug development. This chapter aims at providing a comprehensive overview of the aspects relevant to the computational study of biologically active compounds in a medium. It outlines the main models currently utilised to take into account solute-solvent interactions and the solvent effects on the molecular properties of the solute, considering also the information abilities and limitations of each model and the challenges for further research. It discusses relevant criteria for the selection of the preferable solvents to consider in the study of a given molecule. Information, analyses and discussions are extensively supported by the consideration of examples from literature and from the authors’ direct experience.


Keywords: Acylphloroglucinols, Biologically active molecules, Discrete models, Drug design, Polarisable continuum model, Solute-solvent interactions, Solvent effects.

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      • 16. vendor/laravel/framework/src/Illuminate/Routing/ControllerDispatcher.php:43
      • 17. vendor/laravel/framework/src/Illuminate/Routing/Route.php:260
    • (select j.user_access_id,j.volume_id,j.user_id,j.from_ip,j.to_ip,j.type,j.track,"Trial Access" as access_base_text, CASE j.type WHEN 111 THEN true ELSE false END as terms_popup, "S" as content_download_type, null as restricted_user_access_key, null as restricted_user_access_type, CASE j.track WHEN 0 THEN false ELSE true END as tracksAccessByVolume,"chapter" as access_level, j.chapter_id from `user_access_chapter_trail` as `j` inner join `user_access_info` as `info` on `j`.`user_access_id` = `info`.`user_access_id` where ((j.from_ip <= 309679543 and j.to_ip >=309679543 )) and ((j.from_date <= 1739834414 and j.to_date >= 1739834414 and j.perpetual= 0) or (j.from_date is null and j.to_date is null and j.perpetual= 1)) and j.chapter_id = 7120) union (select j.user_access_id,j.volume_id,j.user_id,j.from_ip,j.to_ip,j.type,j.track,"Subscribed" as access_base_text, false as terms_popup, "S" as content_download_type, null as restricted_user_access_key, null as restricted_user_access_type, CASE j.track WHEN 0 THEN false ELSE true END as tracksAccessByVolume,"chapter" as access_level, j.chapter_id from `user_access_chapter_corporate` as `j` inner join `user_access_info` as `info` on `j`.`user_access_id` = `info`.`user_access_id` where ((j.from_ip <= 309679543 and j.to_ip >=309679543 )) and ((j.from_date <= 1739834414 and j.to_date >= 1739834414 and j.perpetual= 0) or (j.from_date is null and j.to_date is null and j.perpetual= 1)) and j.chapter_id = 7120) union (select j.user_access_id,j.volume_id,j.user_id,j.from_ip,j.to_ip,j.type,j.track,"Token Based Access" as access_base_text, false as terms_popup, "R" as content_download_type, j.uc_id as restricted_user_access_key, "v" as restricted_user_access_type, CASE j.track WHEN 0 THEN false ELSE true END as tracksAccessByVolume,"chapter" as access_level, j.chapter_id from `user_access_chapter_token` as `j` inner join `user_access_info` as `info` on `j`.`user_access_id` = `info`.`user_access_id` where ((j.from_ip <= 309679543 and j.to_ip >=309679543 )) and ((j.from_date <= 1739834414 and j.to_date >= 1739834414 and j.perpetual= 0) or (j.from_date is null and j.to_date is null and j.perpetual= 1)) and j.chapter_id = 7120)
      850μsalphaeurekaselec_live_10_06_2022UserAccess.php#1266
      Backtrace
      • 13. app/Models/UserAccess/UserAccess.php:1266
      • 14. app/Http/Controllers/ChapterController.php:1549
      • 15. vendor/laravel/framework/src/Illuminate/Routing/Controller.php:54
      • 16. vendor/laravel/framework/src/Illuminate/Routing/ControllerDispatcher.php:43
      • 17. vendor/laravel/framework/src/Illuminate/Routing/Route.php:260
    • select b.banner_link, b.banner_name, b.banner_script, b.banner_remarks, b.banner_file_name, b.banner_placement, bd.content_type, bd.content_id from `tbl_banner` as `b` inner join `tbl_banner_detail` as `bd` on `bd`.`banner_id` = `b`.`banner_id` inner join `users` as `u` on `u`.`id` = `b`.`updated_by` where `b`.`banner_ebook` = 1 and `bd`.`content_type` = 'B' and `bd`.`content_id` = 1688 and `b`.`banner_from_date` <= 1739834414 and `b`.`banner_to_date` >= 1739834414 and `b`.`banner_status` = 'A' order by `b`.`banner_id` desc
      1.1msalphaeurekaselec_live_10_06_2022Banner.php#95
      Bindings
      • 0: 1
      • 1: B
      • 2: 1688
      • 3: 1739834414
      • 4: 1739834414
      • 5: A
      Backtrace
      • 13. app/Models/Banner.php:95
      • 14. app/Http/helpers.php:404
      • 17. vendor/laravel/framework/src/Illuminate/Filesystem/Filesystem.php:124
      • 18. vendor/laravel/framework/src/Illuminate/View/Engines/PhpEngine.php:58
      • 19. vendor/laravel/framework/src/Illuminate/View/Engines/CompilerEngine.php:73
    • select count(*) as aggregate from `uc_cart_products` where cart_id='e1cf2fea87ca6c600f6ed7315a81745c'
      230μsalphaeurekaselec_live_10_06_2022Cart.php#271
      Backtrace
      • 15. app/Models/Cart.php:271
      • 16. view::layouts._header:260
      • 18. vendor/laravel/framework/src/Illuminate/Filesystem/Filesystem.php:124
      • 19. vendor/laravel/framework/src/Illuminate/View/Engines/PhpEngine.php:58
      • 20. vendor/laravel/framework/src/Illuminate/View/Engines/CompilerEngine.php:73
    App\Models\Keywords
    7Keywords.php#?
    App\Models\Chapter
    1Chapter.php#?
    App\Models\Ebook
    1Ebook.php#?
        _token
        OO2TkJBLGJi8hYAtNVitpLjmXIHAK127mjrPQ01b
        uc_cart_id
        e1cf2fea87ca6c600f6ed7315a81745c
        _previous
        array:1 [ "url" => "https://alpha.eurekaselect.com/chapter/7120" ]
        _flash
        array:2 [ "old" => [] "new" => [] ]
        PHPDEBUGBAR_STACK_DATA
        []
        path_info
        /chapter/7120
        status_code
        200
        
        status_text
        OK
        format
        html
        content_type
        text/html; charset=UTF-8
        request_query
        []
        
        request_request
        []
        
        request_headers
        0 of 0
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        request_cookies
        0 of 0
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        response_headers
        0 of 0
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        array:5 [ "_token" => "OO2TkJBLGJi8hYAtNVitpLjmXIHAK127mjrPQ01b" "uc_cart_id" => "e1cf2fea87ca6c600f6ed7315a81745c" "_previous" => array:1 [ "url" => "https://alpha.eurekaselect.com/chapter/7120" ] "_flash" => array:2 [ "old" => [] "new" => [] ] "PHPDEBUGBAR_STACK_DATA" => [] ]
        ClearShow all
        Date ↕MethodURLData
        #12025-02-17 23:20:14GET/chapter/7120112199