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Title:Mechanistic insights of polyphenolic compounds from rosemary bound to their protein targets obtained by molecular dynamics simulations and free-energy calculations
Authors:ID Lešnik, Samo (Author)
ID Jukič, Marko (Author)
ID Bren, Urban (Author)
Files:.pdf foods-12-00408.pdf (2,99 MB)
MD5: CBD6804ED793490DF9346A1308D429E7
 
URL https://www.mdpi.com/2304-8158/12/2/408
 
Language:English
Work type:Article
Typology:1.01 - Original Scientific Article
Organization:FKKT - Faculty of Chemistry and Chemical Engineering
Keywords:rosemary, carnosic acid, carnosol, rosmanol, rosmarinic acid, polyphenols, molecular docking, molecular dynamics simulations, linear interaction energy calculations, water-mediated hydrogen-bonds, HIV-1 protease, K-RAS protein, factor X
Publication status:Published
Publication version:Version of Record
Submitted for review:05.12.2022
Article acceptance date:12.01.2023
Publication date:14.01.2023
Publisher:MDPI
Year of publishing:2023
Number of pages:20 str.
Numbering:Vol. 12, iss. 2
PID:20.500.12556/DKUM-88418 New window
UDC:577
ISSN on article:2304-8158
COBISS.SI-ID:137937411 New window
DOI:10.3390/foods12020408 New window
Publication date in DKUM:22.04.2024
Views:118
Downloads:3
Metadata:XML RDF-CHPDL DC-XML DC-RDF
Categories:Misc.
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Record is a part of a journal

Title:Foods
Shortened title:Foods
Publisher:MDPI
ISSN:2304-8158
COBISS.SI-ID:512252472 New window

Document is financed by a project

Funder:ARIS - Slovenian Research and Innovation Agency
Project number:P2-0046-2019
Name:Separacijski procesi in produktna tehnika

Funder:ARIS - Slovenian Research and Innovation Agency
Project number:P1-0403-2019
Name:Računsko intenzivni kompleksni sistemi

Funder:ARIS - Slovenian Research and Innovation Agency
Project number:L2-3175-2021
Name:Napredna ekstrakcija in formulacija funkcionalnih taninskih prahranskih dopolnil z blagodejnimi zdravstvenimi učinki

Funder:ARIS - Slovenian Research and Innovation Agency
Project number:J1-2471-2020
Name:Kemijska karcinogeneza: Mehanistični vpogled

Funder:ARIS - Slovenian Research and Innovation Agency
Project number:P2-0438-2022
Name:Optični kemijski/bio senzorski sistemi (OPTISENS)

Funder:ARIS - Slovenian Research and Innovation Agency
Project number:J1-4398-2022
Name:Kemijska karcinogeneza in nevrodegeneracija: Molekularni mehanizem vpliva mikrovalovnega sevanja

Funder:ARIS - Slovenian Research and Innovation Agency
Project number:L2-4430-2022
Name:Proizvodnja, izolacija in formulacija zdravju koristnih substanc iz Helichrysum Italicum za uporabo v kozmetični industriji

Funder:ARIS - Slovenian Research and Innovation Agency
Project number:J3-4498-2022
Name:Multi-omska raziskava signalne poti NFkB pri multipli sklerozi

Funder:ARIS - Slovenian Research and Innovation Agency
Project number:J7-4638-2022
Name:Načrtovanje selektivnih katalitskih postopkov pretvorbe CO2 v etanol – UliSess

Funder:ARIS - Slovenian Research and Innovation Agency
Project number:J1-4414-2022
Name:ProBiS-Fold pristop za določanje vezavnih mest za celoten strukturni človeški proteom pri odkrivanju zdravil

Funder:ARIS - Slovenian Research and Innovation Agency
Project number:J3-4497-2022
Name:Neinvazivni multi-omski biooznačevalci v podtipih imunskih celic za personalizirano zdravljenje otroške astme in molekularni mehanizmi neodzivnosti na inhalacijske kortikosteroide

Funder:ARIS - Slovenian Research and Innovation Agency
Project number:J4-4633-2023
Name:Razumevanje mehanizmov in preprečevanje agregacije biofarmacevtskih proteinov

Funder:Other - Other funder or multiple funders
Funding programme:Ministry of Education, Science and Sport of the Republic of Slovenia
Project number:OP20.04342

Funder:Other - Other funder or multiple funders
Funding programme:Ministry of Education, Science and Sport of the Republic of Slovenia
Project number:C3330-19-952021

Licences

License:CC BY 4.0, Creative Commons Attribution 4.0 International
Link:http://creativecommons.org/licenses/by/4.0/
Description:This is the standard Creative Commons license that gives others maximum freedom to do what they want with the work as long as they credit the author.

Secondary language

Language:Slovenian
Keywords:rožmarin, linearna interakcija energije, proteaza, polifenoli


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