ScaffComb: A Phenotype-Based Framework for Drug Combination Virtual Screening in Large-Scale Chemical Datasets.
Sign Up to like & getrecommendations! Published in 2021 at "Advanced science"
DOI: 10.1002/advs.202102092
Abstract: Combinational therapy is used for a long time in cancer treatment to overcome drug resistance related to monotherapy. Increased pharmacological data and the rapid development of deep learning methods have enabled the construction of models… read more here.
Keywords: large scale; virtual screening; drug; phenotype based ... See more keywords
Virtual Screening for Organic Solar Cells and Light Emitting Diodes
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DOI: 10.1002/advs.202200825
Abstract: The field of organic semiconductors is multifaceted and the potentially suitable molecular compounds are very diverse. Representative examples include discotic liquid crystals, dye‐sensitized solar cells, conjugated polymers, and graphene‐based low‐dimensional materials. This huge variety not… read more here.
Keywords: organic solar; cells light; virtual screening; solar cells ... See more keywords
Computational and mutational hotspot analysis of mycobacterial inorganic pyrophosphatase and virtual screening of natural compounds to discover contemporary drug candidates: Trilateral approach that explores its GTPase activity.
Sign Up to like & getrecommendations! Published in 2022 at "Biotechnology and applied biochemistry"
DOI: 10.1002/bab.2381
Abstract: Mycobacterial inorganic pyrophosphatase (Mt-PPa) play essential role in bacterial in vitro and in vivo survival. This family of proteins reacts on inorganic pyrophosphate to release inorganic phosphate and protect bacteria from pyrophosphate toxicity. Rv3628 (Mt-PPa)… read more here.
Keywords: pyrophosphatase; virtual screening; inorganic pyrophosphatase; ppa ... See more keywords
Virtual screening of carboxylic acid reductases for biocatalytic synthesis of 6-aminocaproic acid and 1,6-hexamethylenediamine.
Sign Up to like & getrecommendations! Published in 2023 at "Biotechnology and bioengineering"
DOI: 10.1002/bit.28408
Abstract: The key precursors for nylon synthesis, that is, 6-aminocaproic acid (6-ACA) and 1,6-hexamethylenediamine (HMD), are produced from petroleum-based feedstocks. A sustainable biocatalytic alternative method from bio-based adipic acid has been demonstrated recently. However, the low… read more here.
Keywords: carboxylic acid; synthesis aminocaproic; virtual screening; acid ... See more keywords
Structure‐Based Virtual Screening of LsrK Kinase Inhibitors to Target Quorum Sensing
Sign Up to like & getrecommendations! Published in 2018 at "ChemMedChem"
DOI: 10.1002/cmdc.201800548
Abstract: In the era of increased antibiotic resistance, targeting enzymes involved in bacterial communication (quorum sensing) represents a new strategy to fight bacterial infections. LsrK is a kinase responsible for the phosphorylation of autoinducer‐2, a signaling… read more here.
Keywords: quorum sensing; lsrk kinase; virtual screening;
Structure‐Based Virtual Screening and in vitro and in vivo Analyses Revealed Potent Methyltransferase G9a Inhibitors as Prospective Anti‐Alzheimer's Agents
Sign Up to like & getrecommendations! Published in 2022 at "Chemmedchem"
DOI: 10.1002/cmdc.202200002
Abstract: G9a is a lysine methyltransferase able to di‐methylate lysine 9 of histone H3, promoting the repression of genes involved in learning and memory. Novel strategies based on synthesizing epigenetic drugs could regulate gene expression through… read more here.
Keywords: structure; virtual screening; g9a; based virtual ... See more keywords
When Virtual Screening Yields Inactive Drugs: Dealing with False Theoretical Friends
Sign Up to like & getrecommendations! Published in 2022 at "Chemmedchem"
DOI: 10.1002/cmdc.202200278
Abstract: The search of antivirals against SARS‐CoV‐2 in available libraries of compounds was initiated as soon as WHO announced that the coronavirus outbreak became a pandemic. That pivotal task has been conducted by both experimental groups… read more here.
Keywords: drugs dealing; inactive drugs; virtual screening; yields inactive ... See more keywords
Structure‐based virtual screening and biological evaluation of novel inhibitors of mycobacterium Z‐ring formation
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Cellular Biochemistry"
DOI: 10.1002/jcb.30232
Abstract: The major part of commercial prodrugs against Mycobacterium tuberculosis (Mtb) demonstrated a significant inhibitory effect on cell division and inhibition of bacterial growth in vitro. However, further implementation often failed to overcome the compensatory system… read more here.
Keywords: cell division; virtual screening; ring formation; structure based ... See more keywords
Structure‐based pharmacophore modeling, virtual screening approaches to identifying the potent hepatitis C viral protease and polymerase novel inhibitors
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Cellular Biochemistry"
DOI: 10.1002/jcb.30298
Abstract: Hepatitis C is an infectious disease that leads to acute and chronic liver illnesses. Currently, there are no effective vaccines against this deadly virus. Direct acting antiviral (DAA) drugs are given in the combination with… read more here.
Keywords: protease polymerase; polymerase; protease; virtual screening ... See more keywords
Structure‐based study to identify alkaloids as promising cytochrome P450 (CYP1A1) inhibitors: An in silico approach using virtual screening, molecular dynamic simulations, and binding free energy calculation
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Cellular Biochemistry"
DOI: 10.1002/jcb.30302
Abstract: Carcinogens present in smokeless tobacco (SLT) like tobacco‐specific nitrosamines can be metabolized by the cytochrome P450 (CYP450) enzyme. Functionally, the CYP450 enzyme resides in a heme pigment to perform the catalytic activity. The CYP1A1 is… read more here.
Keywords: binding free; virtual screening; free energy; cytochrome p450 ... See more keywords
Virtual screening identifies a PIN1 inhibitor with possible antiovarian cancer effects
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Cellular Physiology"
DOI: 10.1002/jcp.28224
Abstract: Peptidyl‐prolyl cis–trans isomerase, NIMA‐interacting 1 (PIN1) is a peptidyl‐prolyl isomerase that binds phospho‐Ser/Thr‐Pro motifs in proteins and catalyzes the cis–trans isomerization of proline peptide bonds. PIN1 is overexpressed in several cancers including high‐grade serous ovarian… read more here.
Keywords: virtual screening; pin1 inhibitor; screening identifies; cancer ... See more keywords