Screening of constituents of the essential oil of Satureja montana in the potential treatment of COVID 19 using computational methods
Skrining konstituenata etarskog ulja Satureja montana u potencijalnom lečenju COVID 19 primenom kompjuterskih metoda
Конференцијски прилог (Објављена верзија)
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Constituents of essential oil of Satureja Montana (SM) were investigated in aim of
elucidation of potential activities on viruses that can be transcribed in genetic material, such
are SARS CoV 2 and HIV. Chemical structures of constituents (34) of the SM essential oil were
built and geometry optimized using ChemDraw ultra 8.0 and Chem3D Pro 8.0 programs.
Prediction of potential interactions for each constituents with large number of targets was
performed by SwissTargetPrediction program. Results indicate that constituents, with certain
level of probability, can be involved in interactions with some targets significant for antiviral
activity, in direct or indirect mode, such are adenosine receptors type 1, UDP-
glukuronosyltransferases, receptor-dependent transport channels, peroxisome-proliferator
activated receptor alpha, GLI 2, as well as some other targets. Since in this work just
constituents of SM essential oil were investigated, further studies should be directed toward...s
investigation of full content of SM, in various solvents, for elucidation of mechanisms of
action of this plant in therapy of viremias, presumably for supposed inhibition of
transcription of viruses.
Konstituenti esencijalnog ulja Satureja Montana (SM) ispitivani su u cilju razjašnjenja
njihovog potencijalnog delovanja na viruse koji se mogu inkorporirati u genetski materijal,
kao što su SARS CoV 2 i HIV. Hemijske strukture konstituenata (34) esencijalnog ulja SM su
prikazane i optimizovane korišćenjem programa ChemDraw ultra 8.0 i Chem3D Pro 8.0.
Predviđanje potencijalnih interakcija za svaki konstituent sa velikim brojem bioloških
targeta izvršeno je u programu SwissTargetPrediction. Rezultati ukazuju na to da
konstituenti, sa odgovarajućom predviđenom verovatnoćom, stupaju u interakcije sa
određenim targetima koji mogu biti od značaja za dejstvo na viruse na posredan ili
neposredan način, od kojih su najznačajniji adenozinski receptor tipa 1, UDP-glukuronozil
transferaza, receptor-zavisni transportni kanali, alfa receptor aktiviran proliferatorom
peroksizoma, GLI 2, kao i neki drugi targeti. S obzirom da su u ovom radu ispitivani samo
konstitenti esencijalnog ulja SM,... potrebno je izvršiti dodatne studije konstituenata ukupnog
sadržaja SM, u različitim rastvaračima, radi sagledavanja potencijala ove lekovite biljke u
terapiji viremija, pre svega pretpostavljenoj inhibiciji transkripcije virusa.
Извор:
Arhiv za farmaciju, 2022, 72, 4 suplement, S518-S519Издавач:
- Savez farmaceutskih udruženja Srbije (SFUS)
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200161 (Универзитет у Београду, Фармацеутски факултет) (RS-MESTD-inst-2020-200161)
Напомена:
- VIII Kongres farmaceuta Srbije sa međunarodnim učešćem, 12-15.10.2022. Beograd
Институција/група
PharmacyTY - CONF AU - Vasilić, Đorđe AU - Erić, Slavica PY - 2022 UR - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4593 AB - Constituents of essential oil of Satureja Montana (SM) were investigated in aim of elucidation of potential activities on viruses that can be transcribed in genetic material, such are SARS CoV 2 and HIV. Chemical structures of constituents (34) of the SM essential oil were built and geometry optimized using ChemDraw ultra 8.0 and Chem3D Pro 8.0 programs. Prediction of potential interactions for each constituents with large number of targets was performed by SwissTargetPrediction program. Results indicate that constituents, with certain level of probability, can be involved in interactions with some targets significant for antiviral activity, in direct or indirect mode, such are adenosine receptors type 1, UDP- glukuronosyltransferases, receptor-dependent transport channels, peroxisome-proliferator activated receptor alpha, GLI 2, as well as some other targets. Since in this work just constituents of SM essential oil were investigated, further studies should be directed towards investigation of full content of SM, in various solvents, for elucidation of mechanisms of action of this plant in therapy of viremias, presumably for supposed inhibition of transcription of viruses. AB - Konstituenti esencijalnog ulja Satureja Montana (SM) ispitivani su u cilju razjašnjenja njihovog potencijalnog delovanja na viruse koji se mogu inkorporirati u genetski materijal, kao što su SARS CoV 2 i HIV. Hemijske strukture konstituenata (34) esencijalnog ulja SM su prikazane i optimizovane korišćenjem programa ChemDraw ultra 8.0 i Chem3D Pro 8.0. Predviđanje potencijalnih interakcija za svaki konstituent sa velikim brojem bioloških targeta izvršeno je u programu SwissTargetPrediction. Rezultati ukazuju na to da konstituenti, sa odgovarajućom predviđenom verovatnoćom, stupaju u interakcije sa određenim targetima koji mogu biti od značaja za dejstvo na viruse na posredan ili neposredan način, od kojih su najznačajniji adenozinski receptor tipa 1, UDP-glukuronozil transferaza, receptor-zavisni transportni kanali, alfa receptor aktiviran proliferatorom peroksizoma, GLI 2, kao i neki drugi targeti. S obzirom da su u ovom radu ispitivani samo konstitenti esencijalnog ulja SM, potrebno je izvršiti dodatne studije konstituenata ukupnog sadržaja SM, u različitim rastvaračima, radi sagledavanja potencijala ove lekovite biljke u terapiji viremija, pre svega pretpostavljenoj inhibiciji transkripcije virusa. PB - Savez farmaceutskih udruženja Srbije (SFUS) C3 - Arhiv za farmaciju T1 - Screening of constituents of the essential oil of Satureja montana in the potential treatment of COVID 19 using computational methods T1 - Skrining konstituenata etarskog ulja Satureja montana u potencijalnom lečenju COVID 19 primenom kompjuterskih metoda VL - 72 IS - 4 suplement SP - S518 EP - S519 UR - https://hdl.handle.net/21.15107/rcub_farfar_4593 ER -
@conference{ author = "Vasilić, Đorđe and Erić, Slavica", year = "2022", abstract = "Constituents of essential oil of Satureja Montana (SM) were investigated in aim of elucidation of potential activities on viruses that can be transcribed in genetic material, such are SARS CoV 2 and HIV. Chemical structures of constituents (34) of the SM essential oil were built and geometry optimized using ChemDraw ultra 8.0 and Chem3D Pro 8.0 programs. Prediction of potential interactions for each constituents with large number of targets was performed by SwissTargetPrediction program. Results indicate that constituents, with certain level of probability, can be involved in interactions with some targets significant for antiviral activity, in direct or indirect mode, such are adenosine receptors type 1, UDP- glukuronosyltransferases, receptor-dependent transport channels, peroxisome-proliferator activated receptor alpha, GLI 2, as well as some other targets. Since in this work just constituents of SM essential oil were investigated, further studies should be directed towards investigation of full content of SM, in various solvents, for elucidation of mechanisms of action of this plant in therapy of viremias, presumably for supposed inhibition of transcription of viruses., Konstituenti esencijalnog ulja Satureja Montana (SM) ispitivani su u cilju razjašnjenja njihovog potencijalnog delovanja na viruse koji se mogu inkorporirati u genetski materijal, kao što su SARS CoV 2 i HIV. Hemijske strukture konstituenata (34) esencijalnog ulja SM su prikazane i optimizovane korišćenjem programa ChemDraw ultra 8.0 i Chem3D Pro 8.0. Predviđanje potencijalnih interakcija za svaki konstituent sa velikim brojem bioloških targeta izvršeno je u programu SwissTargetPrediction. Rezultati ukazuju na to da konstituenti, sa odgovarajućom predviđenom verovatnoćom, stupaju u interakcije sa određenim targetima koji mogu biti od značaja za dejstvo na viruse na posredan ili neposredan način, od kojih su najznačajniji adenozinski receptor tipa 1, UDP-glukuronozil transferaza, receptor-zavisni transportni kanali, alfa receptor aktiviran proliferatorom peroksizoma, GLI 2, kao i neki drugi targeti. S obzirom da su u ovom radu ispitivani samo konstitenti esencijalnog ulja SM, potrebno je izvršiti dodatne studije konstituenata ukupnog sadržaja SM, u različitim rastvaračima, radi sagledavanja potencijala ove lekovite biljke u terapiji viremija, pre svega pretpostavljenoj inhibiciji transkripcije virusa.", publisher = "Savez farmaceutskih udruženja Srbije (SFUS)", journal = "Arhiv za farmaciju", title = "Screening of constituents of the essential oil of Satureja montana in the potential treatment of COVID 19 using computational methods, Skrining konstituenata etarskog ulja Satureja montana u potencijalnom lečenju COVID 19 primenom kompjuterskih metoda", volume = "72", number = "4 suplement", pages = "S518-S519", url = "https://hdl.handle.net/21.15107/rcub_farfar_4593" }
Vasilić, Đ.,& Erić, S.. (2022). Screening of constituents of the essential oil of Satureja montana in the potential treatment of COVID 19 using computational methods. in Arhiv za farmaciju Savez farmaceutskih udruženja Srbije (SFUS)., 72(4 suplement), S518-S519. https://hdl.handle.net/21.15107/rcub_farfar_4593
Vasilić Đ, Erić S. Screening of constituents of the essential oil of Satureja montana in the potential treatment of COVID 19 using computational methods. in Arhiv za farmaciju. 2022;72(4 suplement):S518-S519. https://hdl.handle.net/21.15107/rcub_farfar_4593 .
Vasilić, Đorđe, Erić, Slavica, "Screening of constituents of the essential oil of Satureja montana in the potential treatment of COVID 19 using computational methods" in Arhiv za farmaciju, 72, no. 4 suplement (2022):S518-S519, https://hdl.handle.net/21.15107/rcub_farfar_4593 .