Zobrazeno 1 - 10
of 109
pro vyhledávání: '"quantitative structure activity relation"'
Publikováno v:
IEEE Access, Vol 9, Pp 2466-2477 (2021)
Quantitative structure-activity relationship (QSAR) modeling is an established approach for drug discovery, but many QSAR datasets suffer from the curse of dimensionality, a challenge that is usually addressed by using dimensionality reduction techni
Externí odkaz:
https://doaj.org/article/70242e4e766c4571803c5c6590c9b4bb
Autor:
Andriy Kovalenko, Dipankar Roy
The 3D-RISM-KH molecular solvation theory is applied to liquid long chain unsaturated oleyl alcohol to explore the structure of the liquid and to calculate alcohol/water partition coefficients. The united atom TraPPE force field parameters resulted i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bef48ef2603f01e3e8a8542ae2b123f6
https://doi.org/10.1016/j.cplett.2021.138726
https://doi.org/10.1016/j.cplett.2021.138726
Publikováno v:
Molecules, Vol 22, Iss 9, p 1576 (2017)
The discovery of selective inhibitors of biological target proteins is the primary goal of many drug discovery campaigns. However, this goal has proven elusive, especially for inhibitors targeting the well-conserved orthosteric adenosine triphosphate
Externí odkaz:
https://doaj.org/article/ecadec3687d24db1bda05b7d0cb38bf9
Autor:
Rajesh Madhu, Yogeeswari Perumal, Krishna S. Ethiraj, Mallilkarjuna Reddy Guda, Rajkumar Veligeti, Naveen Polkam, Vijaya Kumar Reddy Avula, Sivaprasad Kasturi, Hasitha Shilpa Anantaraju, Grigory V. Zyryanov, Swetha Vallela, Visweswara Rao Pasupuleti, Jaya Shree Anireddy, Srinivas Uppalanchi
Publikováno v:
Scientific Reports, Vol 10, Iss 1, Pp 1-22 (2020)
Sci. Rep.
Scientific Reports
Sci. Rep.
Scientific Reports
Acridone based synthetic and natural products with inherent anticancer activity advancing the research and generating a large number of structurally diversified compounds. In this sequence we have designed, synthesized a series of tetracyclic acridon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d76c07b6705f38e40b4277f9a25eb08d
https://doi.org/10.1038/s41598-020-77590-1
https://doi.org/10.1038/s41598-020-77590-1
Autor:
Yavuz Ergun, Serdar Durdagi, Zeki Topcu, Á. Kulmány, M. Zaka, Kader Sahin, István Zupkó, Sevil Zencir, M. Kuskucu, V. Akyildiz, Hilmi Orhan
The compounds reducing tumor cell viability and disrupting DNA topoisomerase reactions have been widely used in anticancer drug development. Ellipticine (5,11-dimethyl-6H-pyrido[4,3-b]carbazole) is a potent intercalating agent that interferes with nu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5b2de3987d1a58efe767ceaedadbde0b
https://avesis.deu.edu.tr/publication/details/9e8b704c-2c4e-4d59-922b-200d244321d7/oai
https://avesis.deu.edu.tr/publication/details/9e8b704c-2c4e-4d59-922b-200d244321d7/oai
Autor:
Swetha Vallela, Visweswara Rao Pasupuleti, Grigoriy V. Zyryanov, Venkataramana Lachhi Reddy, Naga Raju Chamarthi, Jaya Shree Anireddy, Vijay Kumar Reddy Avula
Publikováno v:
Bioorg. Chem.
Bioorganic Chemistry
Bioorganic Chemistry
A series of 1-(2,3-dihydro-1H-indan-1-yl)-3-aryl urea/thiourea derivatives (4a-j) have been synthesized from the reaction of 2,3-dihydro-1H-inden-1-amine (2) with various aryl isocyanates/isothiocyanates (3a-j) by using N,N-DIPEA base (Hunig's base)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4fc0762df3d5d57522edfdd207388aa1
https://pubmed.ncbi.nlm.nih.gov/31911311
https://pubmed.ncbi.nlm.nih.gov/31911311
Akademický článek
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Akademický článek
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For a quantitative structure-activity relationship of activity (pI50) inhibiting the reduction of DCIP photosynthetic, a series of 49 selected molecules anilides was modeled using the software GaussView (03) using the DFT method with the B3LYP functi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ba528bdb1784254e801b60b110575eb9
Autor:
Andreia Palmeira, Sara Freitas, Carlos A. M. Afonso, Tiago Almeida, Carlos M. G. Azevedo, Madalena Pinto, Emília Sousa, Marta Correia-da-Silva, João Mendes Moreira, Vitor Vasconcelos, Ralph Urbatzka
Publikováno v:
Repositório Científico de Acesso Aberto de Portugal
Repositório Científico de Acesso Aberto de Portugal (RCAAP)
instacron:RCAAP
European Journal of Medicinal Chemistry
Repositório Científico de Acesso Aberto de Portugal (RCAAP)
instacron:RCAAP
European Journal of Medicinal Chemistry
Obesity is an increasing epidemic worldwide and novel treatments are urgently needed. Polyphenols are natural compounds derived from plants, which are known in particular for their antioxidant properties. However, some polyphenols were described to p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b00adf192d3ad6c3b9ebd25aec1b14a7