Darren Fayne
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View article: CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2
CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2 Open
The third Critical Assessment of Computational Hit-finding Experiments (CACHE) challenged computational teams to identify chemically novel ligands targeting the macrodomain 1 of SARS-CoV-2 Nsp3, a promising coronavirus drug target. Twenty-…
View article: Synthesis, Computational Studies, and Structural Analysis of 1-(3,5-Dimethoxyphenyl)azetidin-2-ones with Antiproliferative Activity in Breast Cancer and Chemoresistant Colon Cancer
Synthesis, Computational Studies, and Structural Analysis of 1-(3,5-Dimethoxyphenyl)azetidin-2-ones with Antiproliferative Activity in Breast Cancer and Chemoresistant Colon Cancer Open
Background/Objectives: A series of 1-(3,5-dimethoxyphenyl)azetidine-2-ones were synthesised to evaluate their antiproliferative activity in MCF-7 breast cancer cells and HT-29 chemoresistant colon cancer cells. The 1,4-diarylazetidin-2-one…
View article: The Use of Computational Approaches to Design Nanodelivery Systems
The Use of Computational Approaches to Design Nanodelivery Systems Open
Nano-based drug delivery systems present a promising approach to improve the efficacy and safety of therapeutics by enabling targeted drug transport and controlled release. In parallel, computational approaches—particularly Molecular Dynam…
View article: Correction: Malebari et al. Synthesis and Antiproliferative Evaluation of 3-Chloroazetidin-2-ones with Antimitotic Activity: Heterocyclic Bridged Analogues of Combretastatin A-4. Pharmaceuticals 2021, 14, 1119
Correction: Malebari et al. Synthesis and Antiproliferative Evaluation of 3-Chloroazetidin-2-ones with Antimitotic Activity: Heterocyclic Bridged Analogues of Combretastatin A-4. Pharmaceuticals 2021, 14, 1119 Open
In the original publication [...]
View article: Correction: Wang et al. Antiproliferative and Tubulin-Destabilising Effects of 3-(Prop-1-en-2-yl)azetidin-2-Ones and Related Compounds in MCF-7 and MDA-MB-231 Breast Cancer Cells. Pharmaceuticals 2023, 16, 1000
Correction: Wang et al. Antiproliferative and Tubulin-Destabilising Effects of 3-(Prop-1-en-2-yl)azetidin-2-Ones and Related Compounds in MCF-7 and MDA-MB-231 Breast Cancer Cells. Pharmaceuticals 2023, 16, 1000 Open
In the original publication [...]
View article: CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13
CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13 Open
A critical assessment of computational hit-finding experiments (CACHE) challenge was conducted to predict ligands for the SARS-CoV-2 Nsp13 helicase RNA binding site, a highly conserved COVID-19 target. Twenty-three participating teams comp…
View article: SARS-CoV-2 ORF8 sequence conservation and mutational analysis — insight into the influence of dataset size on identifying top mutations
SARS-CoV-2 ORF8 sequence conservation and mutational analysis — insight into the influence of dataset size on identifying top mutations Open
Given how quickly the SARS-CoV-2 virus mutates, the COVID-19 pandemic has been a major source of concern. The ORF8 accessory protein is one such protein, which is reported to have undergone many mutations. This makes ORF8 an intriguing pro…
View article: CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13
CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13 Open
A critical assessment of computational hit finding experiments (CACHE) challenge was conducted to predict ligands for the SARS-CoV-2 Nsp13 helicase RNA binding site, a highly conserved COVID-19 target. Twenty-three participating teams comp…
View article: CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13
CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13 Open
A critical assessment of computational hit finding experiments (CACHE) challenge was conducted to predict ligands for the SARS-CoV-2 Nsp13 helicase RNA binding site, a highly conserved COVID-19 target. Twenty-three participating teams comp…
View article: CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13
CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13 Open
A critical assessment of computational hit finding experiments (CACHE) challenge was conducted to predict ligands for the SARS-CoV-2 Nsp13 helicase RNA binding site, a highly conserved COVID-19 target. Twenty-three participating teams comp…
View article: (E)-1-(3-(3-Hydroxy-4-Methoxyphenyl)-1-(3,4,5-Trimethoxyphenyl)allyl)-1H-1,2,4-Triazole and Related Compounds: Their Synthesis and Biological Evaluation as Novel Antimitotic Agents Targeting Breast Cancer
(E)-1-(3-(3-Hydroxy-4-Methoxyphenyl)-1-(3,4,5-Trimethoxyphenyl)allyl)-1H-1,2,4-Triazole and Related Compounds: Their Synthesis and Biological Evaluation as Novel Antimitotic Agents Targeting Breast Cancer Open
Background/Objectives: The synthesis of (E)-1-(1,3-diphenylallyl)-1H-1,2,4-triazoles and related compounds as anti-mitotic agents with activity in breast cancer was investigated. These compounds were designed as hybrids of the microtubule-…
View article: MERS-CoV-nsp5 expression in human epithelial BEAS 2b cells attenuates type I interferon production by inhibiting IRF3 nuclear translocation
MERS-CoV-nsp5 expression in human epithelial BEAS 2b cells attenuates type I interferon production by inhibiting IRF3 nuclear translocation Open
Middle East Respiratory Syndrome Coronavirus (MERS-CoV) is an enveloped, positive-sense RNA virus that emerged in 2012, causing sporadic cases and localized outbreaks of severe respiratory illness with high fatality rates. A characteristic…
View article: Synthesis and Biochemical Evaluation of Ethanoanthracenes and Related Compounds: Antiproliferative and Pro-Apoptotic Effects in Chronic Lymphocytic Leukemia (CLL)
Synthesis and Biochemical Evaluation of Ethanoanthracenes and Related Compounds: Antiproliferative and Pro-Apoptotic Effects in Chronic Lymphocytic Leukemia (CLL) Open
Chronic lymphocytic leukemia (CLL) is a malignancy of mature B cells, and it is the most frequent form of leukemia diagnosed in Western countries. It is characterized by the proliferation and accumulation of neoplastic B lymphocytes in the…
View article: Respiratory syncytial virus NS1 inhibits anti-viral Interferon-α-induced JAK/STAT signaling, by limiting the nuclear translocation of STAT1
Respiratory syncytial virus NS1 inhibits anti-viral Interferon-α-induced JAK/STAT signaling, by limiting the nuclear translocation of STAT1 Open
Human respiratory viruses are the most prevalent cause of disease in humans, with the highly infectious RSV being the leading cause of infant bronchiolitis and viral pneumonia. Responses to type I IFNs are the primary defense against viral…
View article: Synthesis and Pro-Apoptotic Effects of Nitrovinylanthracenes and Related Compounds in Chronic Lymphocytic Leukaemia (CLL) and Burkitt’s Lymphoma (BL)
Synthesis and Pro-Apoptotic Effects of Nitrovinylanthracenes and Related Compounds in Chronic Lymphocytic Leukaemia (CLL) and Burkitt’s Lymphoma (BL) Open
Chronic lymphocytic leukaemia (CLL) is a malignancy of the immune B lymphocyte cells and is the most common leukaemia diagnosed in developed countries. In this paper, we report the synthesis and antiproliferative effects of a series of (E)…
View article: DataPype: A Fully Automated Unified Software Platform for Computer-Aided Drug Design
DataPype: A Fully Automated Unified Software Platform for Computer-Aided Drug Design Open
With the advent of computer-aided drug design (CADD), traditional physical testing of thousands of molecules has now been replaced by target-focused drug discovery, where potentially bioactive molecules are predicted by computer software b…
View article: Antiproliferative and Tubulin-Destabilising Effects of 3-(Prop-1-en-2-yl)azetidin-2-Ones and Related Compounds in MCF-7 and MDA-MB-231 Breast Cancer Cells
Antiproliferative and Tubulin-Destabilising Effects of 3-(Prop-1-en-2-yl)azetidin-2-Ones and Related Compounds in MCF-7 and MDA-MB-231 Breast Cancer Cells Open
A series of novel 3-(prop-1-en-2-yl)azetidin-2-one, 3-allylazetidin-2-one and 3-(buta-1,3-dien-1-yl)azetidin-2-one analogues of combretastatin A-4 (CA-4) were designed and synthesised as colchicine-binding site inhibitors (CBSI) in which t…
View article: CCDC 2077517: Experimental Crystal Structure Determination
CCDC 2077517: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2077516: Experimental Crystal Structure Determination
CCDC 2077516: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1537940: Experimental Crystal Structure Determination
CCDC 1537940: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2101672: Experimental Crystal Structure Determination
CCDC 2101672: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2077518: Experimental Crystal Structure Determination
CCDC 2077518: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1537939: Experimental Crystal Structure Determination
CCDC 1537939: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2077515: Experimental Crystal Structure Determination
CCDC 2077515: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2101671: Experimental Crystal Structure Determination
CCDC 2101671: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Genetic conservation across SARS-CoV-2 non-structural proteins – Insights into possible targets for treatment of future viral outbreaks
Genetic conservation across SARS-CoV-2 non-structural proteins – Insights into possible targets for treatment of future viral outbreaks Open
The majority of SARS-CoV-2 therapeutic development work has focussed on targeting the spike protein, viral polymerase and proteases. As the pandemic progressed, many studies reported that these proteins are prone to high levels of mutation…
View article: CCDC 1497901: Experimental Crystal Structure Determination
CCDC 1497901: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1497900: Experimental Crystal Structure Determination
CCDC 1497900: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1497904: Experimental Crystal Structure Determination
CCDC 1497904: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1497902: Experimental Crystal Structure Determination
CCDC 1497902: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …