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Povzetek: The global impact of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and its companion disease, COVID-19, has reminded us of the importance of basic coronaviral research. In this study, a comprehensive approach using molecular docking, in vitro assays, and molecular dynamics simulations was applied to identify potential inhibitors for SARS-CoV-2 papain-like protease (PLpro), a key and underexplored viral enzyme target. A focused protease inhibitor library was initially created and molecular docking was performed using CmDock software (v0.2.0), resulting in the selection of hit compounds for in vitro testing on the isolated enzyme. Among them, compound 372 exhibited promising inhibitory properties against PLpro, with an IC50 value of 82 ± 34 μM. The compound also displayed a new triazolopyrimidinyl scaffold not yet represented within protease inhibitors. Molecular dynamics simulations demonstrated the favorable binding properties of compound 372. Structural analysis highlighted its key interactions with PLpro, and we stress its potential for further optimization. Moreover, besides compound 372 as a candidate for PLpro inhibitor development, this study elaborates on the PLpro binding site dynamics and provides a valuable contribution for further efforts in pan-coronaviral PLpro inhibitor development.
Ključne besede: drug design, protease inhibitor, SARS-CoV-2, papain-like protease, PLpro, antiviral design, in silico drug design, CADD, virtual screening, HTVS, structure-based design
Objavljeno v DiRROS: 07.08.2024; Ogledov: 309; Prenosov: 240
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Povzetek: One specimen of the dusky spinefoot, Siganus luridus (Rüppell, 1829) (+, total length = 17.3 cm, total weight = 87.61 g), a lessepsian migrant, was captured in the Mljet Channel (Southern Adriatic, Croatian coast) on 15 November 2010. This is the second record of this species from the Adriatic, but first well documented and based on the captured specimen. First record occurred earlier in the Northern Adriatic, but was based solely on underwater observations.
Ključne besede: fishes, ichthyology, Adriatic sea, Siganidae, lessepsian migrants, diversity, origins, Mediterranean, new record, Adriatic Sea
Objavljeno v DiRROS: 07.08.2024; Ogledov: 343; Prenosov: 147
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Povzetek: The article presents all known observations of the introduced Egyptian Goose Alopochen aegyptiacus made in Slovenia till the end of 2011. In Feb 2005, and eventually on 2 and 8 Mar 2008, a single individual was observed at Renče Clay Pits in the Vipava Valley while on 28 Oct 2010 two individuals were recorded only 2 km away at the confluence of the Lijak Stream and Vipava River (UTM UL98, SW Slovenia). The authors of the article presume that these individuals were escapees from the nearby pond situated along the Keramix factory at Volčja draga, where Egyptian Geese have been bred for a number of years as ornamental animals. On 8 Aug 2011, one individual was recorded on the bank of Ljubljanica River at Moste, Ljubljana (UTM VM60, Central Slovenia); in this case, too, an individual from captivity (E category) was presumably observed, judging by its unsuspicious behaviour. Apart from these records, a single individual was registered on 29 Mar 2008 at Rački Ponds (UTM WM54, NE Slovenia). Considering the circumstances of the above observations, as well as increase and expansion of the naturalised population north of the Alps, the authors infer that this individual belonged to the above mentioned population and that it should thus be most appropriately included, in the list of birds registered in Slovenia, in the category of species occurring as vagrants from naturalized populations abroad (C5).
Ključne besede: gosi, Alopochen aegyptiacus, zoologija, Slovenija, zoogeografija
Objavljeno v DiRROS: 07.08.2024; Ogledov: 283; Prenosov: 148
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Povzetek: Cancers are characterized by the dysregulation of cell signaling pathways at multiple steps. Most current anticancer therapies however involve the modulation of a single target. The lack of safety and high cost of monotargeted therapies have encouraged alternative approaches. Both natural compounds, extracted from plants or animals, and synthetic compounds, derived from natural prototype structures, are now being used as cancer therapeutics and as chemopreventive compounds.
Objavljeno v DiRROS: 07.08.2024; Ogledov: 266; Prenosov: 173
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Povzetek: The genus Dickeya contains bacteria causing soft rot of economically important crops and ornamental plants. Here, we report the draft genome sequences of two Dickeya sp. isolates from rotted leaves of Phalaenopsis orchids.
Ključne besede: bacteria, plant diseases
Objavljeno v DiRROS: 07.08.2024; Ogledov: 319; Prenosov: 137
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