Nguyen Thanh Tra, Nguyen Thi Thu Hoa, Nguyen Thi Thuy Linh, Nguyen Thi Hai Ha, B. Cham, L. Anh, N. Son
Phytochemical research of the 80% EtOH whole plant extract of Alpinia vietnamica H.Ð. Tran, Luu & Skornick resulted in the isolation and structural elucidation of seven compounds 1–7, including two flavones quercetin‐3‐O‐α‐l‐rhamnosyl (1→2)‐α‐l‐rhamnoside (1) and diosmetin (2), three flavanones pinocembrin (3), alpinetin (4) and 5‐O‐methylnaringenin (5), and two chalcones cardamonin (6) and helichrysetin (7). The isolated compounds have shown biological effects at different levels. Two chalcones 6–7 showed cytotoxicity toward four cancer cell lines KB, MCF7, A549, and HepG2, especially compound 7 strongly inhibited the growth of A549 cancerous cells with the IC50 of 6.81 µm. Flavone 1 strongly exhibited antioxidative activity to scavenge DPPH radicals with the IC50 of 51.68 µm. Flavone 2 and flavanone 4 moderately inhibited enzyme α‐glucosidase with the IC50 values of 296.34–324.64 µm.
{"title":"Flavonoids from Alpinia vietnamica, and their cytotoxic, antioxidative, and α‐glucosidase inhibitory activities","authors":"Nguyen Thanh Tra, Nguyen Thi Thu Hoa, Nguyen Thi Thuy Linh, Nguyen Thi Hai Ha, B. Cham, L. Anh, N. Son","doi":"10.1002/vjch.202300182","DOIUrl":"https://doi.org/10.1002/vjch.202300182","url":null,"abstract":"Phytochemical research of the 80% EtOH whole plant extract of Alpinia vietnamica H.Ð. Tran, Luu & Skornick resulted in the isolation and structural elucidation of seven compounds 1–7, including two flavones quercetin‐3‐O‐α‐l‐rhamnosyl (1→2)‐α‐l‐rhamnoside (1) and diosmetin (2), three flavanones pinocembrin (3), alpinetin (4) and 5‐O‐methylnaringenin (5), and two chalcones cardamonin (6) and helichrysetin (7). The isolated compounds have shown biological effects at different levels. Two chalcones 6–7 showed cytotoxicity toward four cancer cell lines KB, MCF7, A549, and HepG2, especially compound 7 strongly inhibited the growth of A549 cancerous cells with the IC50 of 6.81 µm. Flavone 1 strongly exhibited antioxidative activity to scavenge DPPH radicals with the IC50 of 51.68 µm. Flavone 2 and flavanone 4 moderately inhibited enzyme α‐glucosidase with the IC50 values of 296.34–324.64 µm.","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2024-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140457515","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Mohamad Zarqani Yeop, I. S. Azmi, Siti Juwairiyah A. Rahman, M. Jalil, Izni Mariah Ibrahim
Epoxidized oleic acid was considered a more sustainable alternative to traditional plasticizers such as phthalates, which have been linked to potential health and environmental hazards. This study aims to synthesize and characterize the formation of dihydroxystearic acid (DHSA) from the ring opening of epoxidized oleic acid. The optimal reaction parameters to produce DHSA were found using sulfuric acid as catalyst in which the maximum relative conversion was reached up to 86%. The detection of hydroxyl group was using Fourier Transform Infrared Spectroscopy. Then, a mathematical model was developed using MATLAB software, and as a result the kinetic model provided a good description of the reaction process, and it could be used to predict the behavior of the reaction under different conditions. Overall, the optimal reaction conditions and the maximum relative conversion of palm oleic acid to oxirane, are important contributions to the field of green chemistry.
{"title":"Recent advances of ring opening of epoxidation of palm oil derived from oleic acid via in situ hydrolysis under moderate temperature","authors":"Mohamad Zarqani Yeop, I. S. Azmi, Siti Juwairiyah A. Rahman, M. Jalil, Izni Mariah Ibrahim","doi":"10.1002/vjch.202300135","DOIUrl":"https://doi.org/10.1002/vjch.202300135","url":null,"abstract":"Epoxidized oleic acid was considered a more sustainable alternative to traditional plasticizers such as phthalates, which have been linked to potential health and environmental hazards. This study aims to synthesize and characterize the formation of dihydroxystearic acid (DHSA) from the ring opening of epoxidized oleic acid. The optimal reaction parameters to produce DHSA were found using sulfuric acid as catalyst in which the maximum relative conversion was reached up to 86%. The detection of hydroxyl group was using Fourier Transform Infrared Spectroscopy. Then, a mathematical model was developed using MATLAB software, and as a result the kinetic model provided a good description of the reaction process, and it could be used to predict the behavior of the reaction under different conditions. Overall, the optimal reaction conditions and the maximum relative conversion of palm oleic acid to oxirane, are important contributions to the field of green chemistry.","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2024-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140457624","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
T. D. Le, Da Vy Thi Le, T. H. Tran, P. Dang, T. Le, Mai Thanh Thi Nguyen, N. Nguyen
From CHCl3‐soluble extract of the leaves of Taxus wallichiana (Taxaceae), collected in Lam Dong Province, five compounds were isolated and identified as sciadopitysin (1), ginkgetin (2), (S)‐(+)‐rhododenol (3), (+)‐erythro‐N‐benzoyl‐3‐phenylisoserine methyl ester (4), and (−)‐α‐conidendrin (5). Their chemical structures were determined by 1D and 2D NMR spectra and comparison with published data. Except for (−)‐α‐conidendrin, these remaining compounds were first reported of Taxus wallichiana. Among these compounds, ginkgetin (2), and (−)‐α‐conidendrin (5) showed significant α‐glucosidase inhibitory activity with the IC50 values of 98.5, and 172.1 µm, respectively.
{"title":"Chemical constituents of the leaves of Taxus wallichiana (Taxaceae)","authors":"T. D. Le, Da Vy Thi Le, T. H. Tran, P. Dang, T. Le, Mai Thanh Thi Nguyen, N. Nguyen","doi":"10.1002/vjch.202300059","DOIUrl":"https://doi.org/10.1002/vjch.202300059","url":null,"abstract":"From CHCl3‐soluble extract of the leaves of Taxus wallichiana (Taxaceae), collected in Lam Dong Province, five compounds were isolated and identified as sciadopitysin (1), ginkgetin (2), (S)‐(+)‐rhododenol (3), (+)‐erythro‐N‐benzoyl‐3‐phenylisoserine methyl ester (4), and (−)‐α‐conidendrin (5). Their chemical structures were determined by 1D and 2D NMR spectra and comparison with published data. Except for (−)‐α‐conidendrin, these remaining compounds were first reported of Taxus wallichiana. Among these compounds, ginkgetin (2), and (−)‐α‐conidendrin (5) showed significant α‐glucosidase inhibitory activity with the IC50 values of 98.5, and 172.1 µm, respectively.","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2024-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140457485","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Thi Thu Ha Pham, Thanh Tung Nguyen, V. K. Nguyen, Trung Duc Nguyen, ThuyLinh Pham, Thu Huong Nguyen, Ngoc Anh Pham
The effects of oxidation on physicochemical characteristics of thermoplastic canna starch were investigated. Thermoplastic starch (TPS) of native canna starch (CS) and oxidized canna starch (OCS) were prepared with different contents of sodium hypochlorite (1%, 3%, and 5% w/w) and 30 wt% of glycerol as plasticizer. Native starch‐based TPS (NTPS) and oxidized starch‐based TPS (OTPS) samples were tested for physicochemical, morphological, thermal, and mechanical properties. In OCS, the content of carboxyl and carbonyl groups increased with the increase in the content of oxidant, and this contributed to the improvement in CS plasticization efficiency. SEM images indicated that the morphology of OTPS samples was smoother than that of NTPS. The stronger interaction between OCS and plasticizer in OTPS was indicated by FTIR spectra. XRD confirmed that the crystallite type of starch was changed and their decrease in crystallinity is attributed to effects of both oxidation and plasticization. The carbonyl and carboxyl content had a large impact on Tg and ΔHg of OTPS. The higher content of these groups in OCS leads to the lower Tg and the lower ΔHg, which could make the plasticization easier. Due to the better plasticization in OTPS, their mechanical properties and thermal stability were enhanced.
{"title":"Effect of oxidation on physicochemical characteristics of thermoplastic canna starch","authors":"Thi Thu Ha Pham, Thanh Tung Nguyen, V. K. Nguyen, Trung Duc Nguyen, ThuyLinh Pham, Thu Huong Nguyen, Ngoc Anh Pham","doi":"10.1002/vjch.202300260","DOIUrl":"https://doi.org/10.1002/vjch.202300260","url":null,"abstract":"The effects of oxidation on physicochemical characteristics of thermoplastic canna starch were investigated. Thermoplastic starch (TPS) of native canna starch (CS) and oxidized canna starch (OCS) were prepared with different contents of sodium hypochlorite (1%, 3%, and 5% w/w) and 30 wt% of glycerol as plasticizer. Native starch‐based TPS (NTPS) and oxidized starch‐based TPS (OTPS) samples were tested for physicochemical, morphological, thermal, and mechanical properties. In OCS, the content of carboxyl and carbonyl groups increased with the increase in the content of oxidant, and this contributed to the improvement in CS plasticization efficiency. SEM images indicated that the morphology of OTPS samples was smoother than that of NTPS. The stronger interaction between OCS and plasticizer in OTPS was indicated by FTIR spectra. XRD confirmed that the crystallite type of starch was changed and their decrease in crystallinity is attributed to effects of both oxidation and plasticization. The carbonyl and carboxyl content had a large impact on Tg and ΔHg of OTPS. The higher content of these groups in OCS leads to the lower Tg and the lower ΔHg, which could make the plasticization easier. Due to the better plasticization in OTPS, their mechanical properties and thermal stability were enhanced.","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2024-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140458980","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
K. M. Doan, Trung Bao Tran, Hop Dinh Kim, Hieu Quang Dam, Tuan Duy Nguyen, Vuong Quoc Ly
This study presents the functionalization of liquid natural rubber (LNR) by iron‐mediated radical chloro‐nitration over the LNR backbone, resulting in a chloro‐nitro compound of liquid natural rubber (Cl‐N‐LNR). The chloro‐nitration was prepared by a reaction of LNR with iron(III) nitrate nonahydrate and iron(III) chloride in an organic solvent. The structure of the obtained product was confirmed by using Fourier‐transform infrared spectroscopy (FTIR), proton nuclear magnetic resonance (1H NMR), and carbon‐13 nuclear magnetic resonance (13C NMR), which showed the existence of chloro‐nitro groups in the Cl‐N‐LNR chain. The degree of functionalization with a nitro group is 13.4% mol units of Cl‐N‐LNR. The thermal degradation was determined by the thermogravimetric analysis (TGA) method. As a result, the kinetic parameters for the degradation of Cl‐N‐LNR were calculated in the range from 40 to 330 °C. The half‐life of Cl‐N‐LNR was found to be about 33.0 years.
{"title":"Functionalization of a liquid natural rubber by iron‐mediated radical chloro‐nitration and its thermal decomposition","authors":"K. M. Doan, Trung Bao Tran, Hop Dinh Kim, Hieu Quang Dam, Tuan Duy Nguyen, Vuong Quoc Ly","doi":"10.1002/vjch.202300119","DOIUrl":"https://doi.org/10.1002/vjch.202300119","url":null,"abstract":"This study presents the functionalization of liquid natural rubber (LNR) by iron‐mediated radical chloro‐nitration over the LNR backbone, resulting in a chloro‐nitro compound of liquid natural rubber (Cl‐N‐LNR). The chloro‐nitration was prepared by a reaction of LNR with iron(III) nitrate nonahydrate and iron(III) chloride in an organic solvent. The structure of the obtained product was confirmed by using Fourier‐transform infrared spectroscopy (FTIR), proton nuclear magnetic resonance (1H NMR), and carbon‐13 nuclear magnetic resonance (13C NMR), which showed the existence of chloro‐nitro groups in the Cl‐N‐LNR chain. The degree of functionalization with a nitro group is 13.4% mol units of Cl‐N‐LNR. The thermal degradation was determined by the thermogravimetric analysis (TGA) method. As a result, the kinetic parameters for the degradation of Cl‐N‐LNR were calculated in the range from 40 to 330 °C. The half‐life of Cl‐N‐LNR was found to be about 33.0 years.","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2024-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140461036","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Huynh Kim Yen, Nguyen Trong Tuan, N. Thanh, T. T. Trân, Tran Thanh Men
Spirolobium cambodianum Baill., belonging to Apocynaceae family, was used as a traditional medicine to treat various diseases. This study is the first report on antioxidant activities and chemical composition of S. cambodianum Baill. ethanolic leaf extract. The results showed that ethanolic extract had potent in vitro antioxidant activities in DPPH, ABTS•+ assays (the low concentrations of IC50 were 19.51 ± 0.78 µg/mL and 4.89 ± 0.07 µg/mL, respectively), and in RP, TAC methods (the Abs0.5 were 20.80 ± 0.26 µg/mL and 36.15 ± 1.03 µg/mL). Moreover, investigating in vivo antioxidant activity under oxidative stress conditions caused by paraquat and H2O2 using Drosophila melanogaster showed that flies were raised in the medium supplemented with a concentration of extract (1 mg/mL) lived longer than standard medium. Notably, the chemical investigation of S. cambodianum extract, ten identified compounds were reported for the first time from this plant and from the genus Spirolobium, including 27‐p‐Z‐coumaroyloxyursolic acid (1), lupeol (2), p‐hydroxybenzoic acid (3), ursolic acid (4), tectoquinone (5), daucosterol (6), asiatic acid (7), naringenin (8), 1‐O‐β‐D‐glucopyranosyl‐(2S,3S,4R,9Z)‐2‐[(2′R)‐2′‐hydroxytetracosanoylamino]‐octadec‐9‐en‐1,3,4‐triol (9), quercetin (10). This study suggests that the antioxidant efficacy of S. cambodianum leaf extract and its constituents can be explored as a potential antioxidant agent to treat various diseases, especially oxidative stress.
{"title":"Antioxidant activity and chemical composition of Spirolobium cambodianum Baill.","authors":"Huynh Kim Yen, Nguyen Trong Tuan, N. Thanh, T. T. Trân, Tran Thanh Men","doi":"10.1002/vjch.202300173","DOIUrl":"https://doi.org/10.1002/vjch.202300173","url":null,"abstract":"Spirolobium cambodianum Baill., belonging to Apocynaceae family, was used as a traditional medicine to treat various diseases. This study is the first report on antioxidant activities and chemical composition of S. cambodianum Baill. ethanolic leaf extract. The results showed that ethanolic extract had potent in vitro antioxidant activities in DPPH, ABTS•+ assays (the low concentrations of IC50 were 19.51 ± 0.78 µg/mL and 4.89 ± 0.07 µg/mL, respectively), and in RP, TAC methods (the Abs0.5 were 20.80 ± 0.26 µg/mL and 36.15 ± 1.03 µg/mL). Moreover, investigating in vivo antioxidant activity under oxidative stress conditions caused by paraquat and H2O2 using Drosophila melanogaster showed that flies were raised in the medium supplemented with a concentration of extract (1 mg/mL) lived longer than standard medium. Notably, the chemical investigation of S. cambodianum extract, ten identified compounds were reported for the first time from this plant and from the genus Spirolobium, including 27‐p‐Z‐coumaroyloxyursolic acid (1), lupeol (2), p‐hydroxybenzoic acid (3), ursolic acid (4), tectoquinone (5), daucosterol (6), asiatic acid (7), naringenin (8), 1‐O‐β‐D‐glucopyranosyl‐(2S,3S,4R,9Z)‐2‐[(2′R)‐2′‐hydroxytetracosanoylamino]‐octadec‐9‐en‐1,3,4‐triol (9), quercetin (10). This study suggests that the antioxidant efficacy of S. cambodianum leaf extract and its constituents can be explored as a potential antioxidant agent to treat various diseases, especially oxidative stress.","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2024-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140461262","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Cover","authors":"","doi":"10.1002/vjch.202390020","DOIUrl":"https://doi.org/10.1002/vjch.202390020","url":null,"abstract":"","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140469058","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Contents: Vietnam Journal of Chemistry 1/2024","authors":"","doi":"10.1002/vjch.202390019","DOIUrl":"https://doi.org/10.1002/vjch.202390019","url":null,"abstract":"","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140466332","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Abstract COVID‐19 is an infectious disease caused by SARS‐CoV‐2 that is spreading in many countries around the world. In attempts to discover compounds that have an effect on SARS‐CoV‐2, many important molecular targets have been identified, involved in viral infection and replication including spike protein, main protease, capthesin L, helicase, 2‐O‐methyltransferase, endoRNAse. In this study, we would like to identify pot ential flavonoids that could simultaneously inhibit 3CLP, capthesin L, endoRNAse, 2‐O‐methyltransferase, and PLP from a 4389‐flavonoid database using molecular docking, molecular dynamics simulation, pharmacokinetic and toxicity prediction. Out of 4389 compounds, 79 potential flavonoids that could simultaneously inhibit five COVID‐19 molecular targets were identified. Pharmacokinetic and toxicity prediction showed that these compounds were well absorbed from the gastrointestinal tract and safe for human use. These potential compounds were noteworthy during drug research and development for SARS‐CoV‐2 treatment.
{"title":"Flavonoids as potential agents for development of multi‐target drugs for covid‐19 treatment: An in silico study","authors":"Nguyễn Thị Thu Hằng, N. Van Phuong","doi":"10.1002/vjch.202100108","DOIUrl":"https://doi.org/10.1002/vjch.202100108","url":null,"abstract":"Abstract COVID‐19 is an infectious disease caused by SARS‐CoV‐2 that is spreading in many countries around the world. In attempts to discover compounds that have an effect on SARS‐CoV‐2, many important molecular targets have been identified, involved in viral infection and replication including spike protein, main protease, capthesin L, helicase, 2‐O‐methyltransferase, endoRNAse. In this study, we would like to identify pot ential flavonoids that could simultaneously inhibit 3CLP, capthesin L, endoRNAse, 2‐O‐methyltransferase, and PLP from a 4389‐flavonoid database using molecular docking, molecular dynamics simulation, pharmacokinetic and toxicity prediction. Out of 4389 compounds, 79 potential flavonoids that could simultaneously inhibit five COVID‐19 molecular targets were identified. Pharmacokinetic and toxicity prediction showed that these compounds were well absorbed from the gastrointestinal tract and safe for human use. These potential compounds were noteworthy during drug research and development for SARS‐CoV‐2 treatment.","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83295802","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Thanh Q. Bui, Nguyen Thi Thanh Hai, Tran Thi Ai My, Nguyen Ho Vu Phong, N. Nhan, P. Quy, N. D. Nguyen, N. Nhung
Abstract Baloxavir marboxil (D1), Baricitinib (D2), Galidesivir (D3), Nitazoxanide (D4), and Oseltamivir (D5) are well‐known performing broad‐spectrum activity against a variety of viruses, thus holding high potentiality towards SARS‐CoV‐2. Quantum properties were examined using density functional theory (DFT). The inhibitability of the drugs towards Angiotensin‐converting enzyme 2 (ACE2) and SARS‐CoV‐2 main protease (6LU7) was evaluated by molecular docking simulation, while their bio‐compatibility was justified by physicochemical properties obtained from QSARIS‐based analysis in reference to Lipinski's rule of five. Quantum analysis suggests that the compounds are highly favourable for intermolecular interaction towards protein structures. Given ligand‐ACE2 systems, the inhibitory effectiveness follows the order D3‐ACE2 > D4‐ACE2 > D2‐ACE2 > D5‐ACE2 > D1‐ACE2; and the corresponding order for ligand‐6LU7 systems is D2‐6LU7 > D4‐6LU7 > D3‐6LU7 > D5‐6LU7 > D1‐6LU7. Galidesivir is predicted as the most effective inhibitor towards both targeted protein structures (DSaverage ‐13.1 kcal.mol‐1) and the most bio‐compatible molecule (Mass 264.9 amu; LogP ‐0.9; Polarisability 26.8 Å3). The theoretical screening suggests all drugs, especially Galidesivir (D3), promising for treatment of SARS‐CoV‐2 infection and encourages in‐related clinical trials.
{"title":"An in silico study on inhibitability of Baloxavir marboxil, Baricitinib, Galidesivir, Nitazoxanide, and Oseltamivir against SARS‐CoV‐2","authors":"Thanh Q. Bui, Nguyen Thi Thanh Hai, Tran Thi Ai My, Nguyen Ho Vu Phong, N. Nhan, P. Quy, N. D. Nguyen, N. Nhung","doi":"10.1002/vjch.202100145","DOIUrl":"https://doi.org/10.1002/vjch.202100145","url":null,"abstract":"Abstract Baloxavir marboxil (D1), Baricitinib (D2), Galidesivir (D3), Nitazoxanide (D4), and Oseltamivir (D5) are well‐known performing broad‐spectrum activity against a variety of viruses, thus holding high potentiality towards SARS‐CoV‐2. Quantum properties were examined using density functional theory (DFT). The inhibitability of the drugs towards Angiotensin‐converting enzyme 2 (ACE2) and SARS‐CoV‐2 main protease (6LU7) was evaluated by molecular docking simulation, while their bio‐compatibility was justified by physicochemical properties obtained from QSARIS‐based analysis in reference to Lipinski's rule of five. Quantum analysis suggests that the compounds are highly favourable for intermolecular interaction towards protein structures. Given ligand‐ACE2 systems, the inhibitory effectiveness follows the order D3‐ACE2 > D4‐ACE2 > D2‐ACE2 > D5‐ACE2 > D1‐ACE2; and the corresponding order for ligand‐6LU7 systems is D2‐6LU7 > D4‐6LU7 > D3‐6LU7 > D5‐6LU7 > D1‐6LU7. Galidesivir is predicted as the most effective inhibitor towards both targeted protein structures (DSaverage ‐13.1 kcal.mol‐1) and the most bio‐compatible molecule (Mass 264.9 amu; LogP ‐0.9; Polarisability 26.8 Å3). The theoretical screening suggests all drugs, especially Galidesivir (D3), promising for treatment of SARS‐CoV‐2 infection and encourages in‐related clinical trials.","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2022-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85817632","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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