Synthesis, anticancer activity, and molecular modeling of etodolac‐thioether derivatives as potent methionine aminopeptidase (type II) inhibitors
Sign Up to like & getrecommendations! Published in 2018 at "Archiv der Pharmazie"
DOI: 10.1002/ardp.201700195
Abstract: A series of (R,S)‐1‐{[5‐(substituted)sulfanyl‐4‐substituted‐4H‐1,2,4‐triazole‐3‐yl]methyl}‐1,8‐diethyl‐1,3,4,9‐tetrahydropyrano[3,4‐b]indoles (5a–v) were designed and synthesized using a five‐step synthetic protocol that involves substituted benzyl chlorides and (R,S)‐5‐[(1,8‐diethyl‐1,3,4,9‐tetrahydropyrano[3,4‐b]indole‐1‐yl)methyl]‐4‐substituted‐2,4‐dihydro‐3H‐1,2,4‐triazole‐3‐thiones in the final step. The synthesized derivatives were evaluated for cytotoxicity and anticancer activity… read more here.
Keywords: molecular modeling; methionine aminopeptidase; anticancer activity; aminopeptidase type ... See more keywords
Thiazole‐based SARS‐CoV‐2 protease (COV Mpro) inhibitors: Design, synthesis, enzyme inhibition, and molecular modeling simulations
Sign Up to like & getrecommendations! Published in 2022 at "Archiv Der Pharmazie"
DOI: 10.1002/ardp.202200121
Abstract: As an attempt to contribute to the efforts of combating the pandemic virus severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) responsible for COVID‐19, new analogs of the repurposed drug nitazoxanide which showed promising inhibitory efficacy… read more here.
Keywords: inhibition; protease; molecular modeling; enzyme ... See more keywords
New quinazolinone‐based derivatives as DHFR/EGFR‐TK inhibitors: Synthesis, molecular modeling simulations, and anticancer activity
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DOI: 10.1002/ardp.202200417
Abstract: New 2‐mercapto‐quinazolin‐4‐one analogs were synthesized and tested for their in vitro anticancer activity, dihydrofolate reductase (DHFR) inhibition, and epidermal growth factor tyrosine kinase (EGFR‐TK) inhibition activities. Compound 24, which is characterized by a 2‐benzyl‐thio function,… read more here.
Keywords: compound; anticancer activity; inhibition; molecular modeling ... See more keywords
Molecular modeling of C1‐inhibitor as SARS‐CoV‐2 target identified from the immune signatures of multiple tissues: An integrated bioinformatics study
Sign Up to like & getrecommendations! Published in 2022 at "Cell Biochemistry and Function"
DOI: 10.1002/cbf.3769
Abstract: The expeditious transmission of the severe acute respiratory coronavirus 2 (SARS‐CoV‐2), a strain of COVID‐19, crumbled the global economic strength and caused a veritable collapse in health infrastructure. The molecular modeling of the novel coronavirus… read more here.
Keywords: molecular modeling; gene; multiple tissues; sars cov ... See more keywords
Molecular modeling and chemometric analysis of osteoporosis calmodulin‐TRPV1 binding affinity by statistically characterizing complex interactions
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DOI: 10.1002/cem.2989
Abstract: The intermolecular interaction among the calcium sensor, calmodulin (CaM), and the C‐terminal domain of its cognate partner, transient receptor potential vanilloid 1 (TRPV1), plays a potential role in bone absorption and loss, which has been… read more here.
Keywords: trpv1; modeling chemometric; molecular modeling; trpv1 binding ... See more keywords
Molecular Modeling is an Enabling Approach to Complement and Enhance Channelopathy Research.
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DOI: 10.1002/cphy.c190047
Abstract: Hundreds of human membrane proteins form channels that transport necessary ions and compounds, including drugs and metabolites, yet details of their normal function or how function is altered by genetic variants to cause diseases are… read more here.
Keywords: enabling approach; function; modeling enabling; molecular modeling ... See more keywords
Web‐accessible molecular modeling with Rosetta: The Rosetta Online Server that Includes Everyone (ROSIE)
Sign Up to like & getrecommendations! Published in 2018 at "Protein Science"
DOI: 10.1002/pro.3313
Abstract: The Rosetta molecular modeling software package provides a large number of experimentally validated tools for modeling and designing proteins, nucleic acids, and other biopolymers, with new protocols being added continually. While freely available to academic… read more here.
Keywords: molecular modeling; rosetta protocols; rosetta; server ... See more keywords
Molecular Modeling of the Interaction Between Stem Cell Peptide and Immune Receptor in Plants.
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DOI: 10.1007/978-1-0716-0183-9_8
Abstract: Molecular docking enables comprehensive exploration of interactions between chemical moieties and proteins. Modeling and docking approaches are useful to determine the three-dimensional (3D) structure of experimentally uncrystallized proteins and subsequently their interactions with various inhibitors… read more here.
Keywords: stem cell; molecular modeling; immune receptor; cell peptide ... See more keywords
RPA-1 from Leishmania sp.: Recombinant Protein Expression and Purification, Molecular Modeling, and Molecular Dynamics Simulations Protocols.
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DOI: 10.1007/978-1-0716-1290-3_10
Abstract: RPA is a conserved heterotrimeric complex and the major single-stranded DNA (ssDNA)-binding protein heterotrimeric complex, which in eukaryotes is formed by the RPA-1, RPA-2, and RPA-3 subunits. The main structural feature of RPA is the… read more here.
Keywords: molecular modeling; rpa leishmania; molecular dynamics; modeling molecular ... See more keywords
Design, synthesis, molecular modeling, and ADMET studies of some pyrazoline derivatives as shikimate kinase inhibitors
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DOI: 10.1007/s00044-017-2081-9
Abstract: A series of pyrazoline derivatives were synthesized and their structures have been characterized by IR, 1H NMR, 13C NMR, mass spectral and elemental analysis. The novel compounds were designed as Mycobacterium tuberculosis shikimate kinase (MtSK)… read more here.
Keywords: design synthesis; molecular modeling; pyrazoline derivatives; shikimate kinase ... See more keywords
The comparison of semiempirical and ab initio molecular modeling methods in activity and property evaluation of selected antimicrobial sulfonamides
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DOI: 10.1007/s00044-019-02334-4
Abstract: A group of sulfonamides exhibiting antimicrobial activity was analyzed with the application of quantitative structure–activity/property relationships method. The purpose of this study was to show the common and differentiating characteristics of the analyzed chemical structures… read more here.
Keywords: molecular modeling; semiempirical initio; activity property; comparison semiempirical ... See more keywords