Pub Date : 2022-01-01DOI: 10.17721/fujcv10i1p101-127
N. Gorbulenko, Tetyana Shokol, V. Khilya
Heterocycle modified chromones are attracting increasing attention as novel potential therapeutic agents due to their effective bioactivities and low toxicity. This review describes all strategies and versatile synthons that have been developed for the synthesis of isoflavone heterocyclic analogs containing isolated 5-member heterocyclic rings with three identical or different heteroatoms. Their biological activity is also presented.
{"title":"Isoflavonoids Modified with Azole Heterocycles with Three Heteroatoms","authors":"N. Gorbulenko, Tetyana Shokol, V. Khilya","doi":"10.17721/fujcv10i1p101-127","DOIUrl":"https://doi.org/10.17721/fujcv10i1p101-127","url":null,"abstract":"Heterocycle modified chromones are attracting increasing attention as novel potential therapeutic agents due to their effective bioactivities and low toxicity. This review describes all strategies and versatile synthons that have been developed for the synthesis of isoflavone heterocyclic analogs containing isolated 5-member heterocyclic rings with three identical or different heteroatoms. Their biological activity is also presented.","PeriodicalId":42056,"journal":{"name":"French-Ukrainian Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67432565","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}
Pub Date : 2022-01-01DOI: 10.17721/fujcv10i2p22-36
I. Sokolovskaya, N. Prybora, Valentyna Nechyporenko Valentyna Nechyporenko, O. Pozdniakova, Nataliia Hordiienko, Kostiantyn Nechyporenko, Yuliia Siliavina, V. Mavrin, Andriy Kotuza, O. Kliusov, I. Kryachok, I. Tytorenko, V.А. Zub, Lesya Yanitka, Nina Hordienko, M. Kudinova, Zhalie Mamedli, Lyudmila Hordiienko, Y. Kmetyuk, N. Sprynchuk
In recent decades, considerable progress has been made in understanding the functional mechanisms of platelets and the correction of platelet haemostasis. Platelets are considered the most important participants in both the normal and pathological thrombotic processes characteristic of a variety of diseases and conditions. Alterations in various limbs of haemostasis are found in many somatic diseases (atherosclerosis, coronary heart disease, stroke), surgical procedures, oncological and immunological diseases. Inflammation underlies most diseases and remains an urgent problem in medicine. In the leukocyte infiltration of the inflammatory focus, the mechanism of its self-preservation is of great importance. The activation of haematopoiesis during inflammation is triggered by factors released by stimulated leukocytes of the focus and peripheral blood. Therefore, the problem of the state of the haemostasis system should be the focus of constant attention of clinicians, and with the help of laboratory monitoring of the state of the haemostasis system, it is possible to carry out drug correction of the haemocoagulation potential.
{"title":"Assessment of the State of Platelet Haemostasis and Adhesive - Aggregation Properties of Platelets as a Factor of Increasing the Tendency to Thrombosis in Chronic Inflammation","authors":"I. Sokolovskaya, N. Prybora, Valentyna Nechyporenko Valentyna Nechyporenko, O. Pozdniakova, Nataliia Hordiienko, Kostiantyn Nechyporenko, Yuliia Siliavina, V. Mavrin, Andriy Kotuza, O. Kliusov, I. Kryachok, I. Tytorenko, V.А. Zub, Lesya Yanitka, Nina Hordienko, M. Kudinova, Zhalie Mamedli, Lyudmila Hordiienko, Y. Kmetyuk, N. Sprynchuk","doi":"10.17721/fujcv10i2p22-36","DOIUrl":"https://doi.org/10.17721/fujcv10i2p22-36","url":null,"abstract":"In recent decades, considerable progress has been made in understanding the functional mechanisms of platelets and the correction of platelet haemostasis. Platelets are considered the most important participants in both the normal and pathological thrombotic processes characteristic of a variety of diseases and conditions. Alterations in various limbs of haemostasis are found in many somatic diseases (atherosclerosis, coronary heart disease, stroke), surgical procedures, oncological and immunological diseases. Inflammation underlies most diseases and remains an urgent problem in medicine. In the leukocyte infiltration of the inflammatory focus, the mechanism of its self-preservation is of great importance. The activation of haematopoiesis during inflammation is triggered by factors released by stimulated leukocytes of the focus and peripheral blood. Therefore, the problem of the state of the haemostasis system should be the focus of constant attention of clinicians, and with the help of laboratory monitoring of the state of the haemostasis system, it is possible to carry out drug correction of the haemocoagulation potential.","PeriodicalId":42056,"journal":{"name":"French-Ukrainian Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67432910","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}
Pub Date : 2022-01-01DOI: 10.17721/fujcv10i1p70-83
T. Attar, A. Benchadli, M. Boulanouar, E. Choukchou-Braham
The use of polymers as corrosion inhibitors has attracted much attention due to their low prices, inherent stability, availability and cost-effectiveness. The corrosion inhibiting effect of poly(sodium-4-styrenesulfonate) on carbon steel in phosphoric acid solution has been investigated using weight loss and scanning electron microscopy techniques (SEM) and theoretical calculations based on density functional theory (DFT). In the presence of 1.0×10-3 mol/L of inhibitor, a maximum inhibition effect of 98.06 % was observed. The influence of the concentration of the inhibitor, the temperature of the solution and the immersion time on the corrosion of carbon steel was investigated. Activation parameters such as activation energy (Eact), activation enthalpy (ΔHact), activation entropy (ΔSact), heat of adsorption (Qads) and adsorption free energy (ΔGads) were evaluated based on the effect of temperature on the corrosion and inhibition processes. It was found that the adsorption behaviour of poly(sodium-4-styrenesulfonate) (PSS) follows the Langmuir isotherm and the free energy change values indicate mixed chemical and physical adsorption on the carbon steel surface. The results obtained with the different methods agree well.
{"title":"Corrosion Inhibition, Adsorption and Thermodynamic Properties of Poly (Sodium 4-Styrenesulfonate) on Carbon Steel in Phosphoric Acid Medium","authors":"T. Attar, A. Benchadli, M. Boulanouar, E. Choukchou-Braham","doi":"10.17721/fujcv10i1p70-83","DOIUrl":"https://doi.org/10.17721/fujcv10i1p70-83","url":null,"abstract":"The use of polymers as corrosion inhibitors has attracted much attention due to their low prices, inherent stability, availability and cost-effectiveness. The corrosion inhibiting effect of poly(sodium-4-styrenesulfonate) on carbon steel in phosphoric acid solution has been investigated using weight loss and scanning electron microscopy techniques (SEM) and theoretical calculations based on density functional theory (DFT). In the presence of 1.0×10-3 mol/L of inhibitor, a maximum inhibition effect of 98.06 % was observed. The influence of the concentration of the inhibitor, the temperature of the solution and the immersion time on the corrosion of carbon steel was investigated. Activation parameters such as activation energy (Eact), activation enthalpy (ΔHact), activation entropy (ΔSact), heat of adsorption (Qads) and adsorption free energy (ΔGads) were evaluated based on the effect of temperature on the corrosion and inhibition processes. It was found that the adsorption behaviour of poly(sodium-4-styrenesulfonate) (PSS) follows the Langmuir isotherm and the free energy change values indicate mixed chemical and physical adsorption on the carbon steel surface. The results obtained with the different methods agree well.","PeriodicalId":42056,"journal":{"name":"French-Ukrainian Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67433322","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}
Pub Date : 2022-01-01DOI: 10.17721/fujcv10i1p60-69
Ikram Zennaf, Aicha Tir touil, B. Meddah, Meriem Mokhtar
Atriplex halimus, is a medicinal plant widely used in Algerian phytotherapy. This study included an ethnobotanical and phytochemical survey on aqueous extracts (phytochemical screening, HPLC analysis, phenolic content and antioxidant activity). The ethnobotanical study on A. halimus showed that aqueous extracts are the most used therapeutic means. The phytochemical study has determined that the phenolic content varies significantly from one extract to another depending on the extraction method. In addition, HPLC analysis has revealed various bioactive compounds that mainly belong to the flavonoid category. A. halimus is a valuable source of nutraceutic for various diseases.
{"title":"Ethnobotanical and Phytochemical Study of the Medicinal Plant Atriplex Halimus and Its Importance in the Traditional Algerian Pharmacopoeia","authors":"Ikram Zennaf, Aicha Tir touil, B. Meddah, Meriem Mokhtar","doi":"10.17721/fujcv10i1p60-69","DOIUrl":"https://doi.org/10.17721/fujcv10i1p60-69","url":null,"abstract":"Atriplex halimus, is a medicinal plant widely used in Algerian phytotherapy. This study included an ethnobotanical and phytochemical survey on aqueous extracts (phytochemical screening, HPLC analysis, phenolic content and antioxidant activity). The ethnobotanical study on A. halimus showed that aqueous extracts are the most used therapeutic means. The phytochemical study has determined that the phenolic content varies significantly from one extract to another depending on the extraction method. In addition, HPLC analysis has revealed various bioactive compounds that mainly belong to the flavonoid category. A. halimus is a valuable source of nutraceutic for various diseases.","PeriodicalId":42056,"journal":{"name":"French-Ukrainian Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67433048","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}
The main part of drinking water consumption falls on powerful industrial facilities, however, the requirements for water used in technological processes are much lower than for drinking water. This work has shown that water contaminated with sulfates, after purification with natural adsorbents, comes up to the requirements of the standard. Determination of the initial and residual concentration of the pollutant in the solution was carried out through the control of electrical parameters, the so-called conductivity method. The purified solutions were used for the production of fine-grained concrete and the strength of the finished products was determined on the 28th day of hardening. The suitability of such solutions for use in the concrete industry was established not only from the point of view of suitability according to standards but also from the point of view of ensuring the required strength.
{"title":"Physical and Mechanical Properties of Fine-Grained Concrete Produced using Water Purified by Natural Adsorbents","authors":"L. Parashchuk, M. Mikhalieva, L. Odosii","doi":"10.17721/fujcv10i2p1-8","DOIUrl":"https://doi.org/10.17721/fujcv10i2p1-8","url":null,"abstract":"The main part of drinking water consumption falls on powerful industrial facilities, however, the requirements for water used in technological processes are much lower than for drinking water. This work has shown that water contaminated with sulfates, after purification with natural adsorbents, comes up to the requirements of the standard. Determination of the initial and residual concentration of the pollutant in the solution was carried out through the control of electrical parameters, the so-called conductivity method. The purified solutions were used for the production of fine-grained concrete and the strength of the finished products was determined on the 28th day of hardening. The suitability of such solutions for use in the concrete industry was established not only from the point of view of suitability according to standards but also from the point of view of ensuring the required strength.","PeriodicalId":42056,"journal":{"name":"French-Ukrainian Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67433217","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}
Pub Date : 2022-01-01DOI: 10.17721/fujcv10i1p142-154
Asma Belaidouni, Z. Dali-Youcef, T. Attar, S. Bekheira, Rim Belbal
The aim of this work is the removal of phosphates from an aqueous solution by adsorption on a new, inexpensive adsorbent, calcium oxide. We have also shown interest in the choice of removal method, which is adsorption. The kinetic study of the removal of phosphate ions by adsorption on calcium oxide allowed us to calculate the value of adsorption capacity as a function of the parameters affecting adsorption: Amount of adsorbent, initial concentration of phosphate ion solution, pH of the mixture and temperature. The study of adsorption isotherms showed that the Freundlich model is the most appropriate for the phenomenon of phosphate ion adsorption. Modeling of the kinetic data by the pseudo-first order and pseudo-second order equations shows that the adsorption process is best described by the second order equation. Thermodynamic parameters such as enthalpy ΔH°, entropy ΔS° and free enthalpy ΔG° were also evaluated to determine the nature of adsorption. The results show that the adsorption process is a spontaneous and endothermic physisorption.
{"title":"Removal of Phosphates in Aqueous Solution by Adsorption on Calcium Oxide","authors":"Asma Belaidouni, Z. Dali-Youcef, T. Attar, S. Bekheira, Rim Belbal","doi":"10.17721/fujcv10i1p142-154","DOIUrl":"https://doi.org/10.17721/fujcv10i1p142-154","url":null,"abstract":"The aim of this work is the removal of phosphates from an aqueous solution by adsorption on a new, inexpensive adsorbent, calcium oxide. We have also shown interest in the choice of removal method, which is adsorption. The kinetic study of the removal of phosphate ions by adsorption on calcium oxide allowed us to calculate the value of adsorption capacity as a function of the parameters affecting adsorption: Amount of adsorbent, initial concentration of phosphate ion solution, pH of the mixture and temperature. The study of adsorption isotherms showed that the Freundlich model is the most appropriate for the phenomenon of phosphate ion adsorption. Modeling of the kinetic data by the pseudo-first order and pseudo-second order equations shows that the adsorption process is best described by the second order equation. Thermodynamic parameters such as enthalpy ΔH°, entropy ΔS° and free enthalpy ΔG° were also evaluated to determine the nature of adsorption. The results show that the adsorption process is a spontaneous and endothermic physisorption.","PeriodicalId":42056,"journal":{"name":"French-Ukrainian Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67432694","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}
Mohammad Bashir Sulaiman, A. Santuraki, Auwal Adamu, Uzoamaka Ezenobid, A. Gimba, Oluyinka O Akinlotan
The concentrations of potentially toxic elements (Fe, Cd, Pb, Cu, Ni, Cr, and Zn) in most consumed medicinal herbs in Northern Nigeria were analyzed using Atomic Absorption Spectrometry (AAS). Twenty medicinal herbs were selected and purchased from the local markets. The findings of the study revealed that the investigated herb samples contained considerable levels of elements; Cu, Fe, Pb, Cd, and Cr above the permissible limits. The health risk observed as hazard index (HI) indicated that values were >1, in some samples. Therefore, the consumption of these studied medicinal herbs should be monitored to prevent the health implication due to a high level of these elements in the medicinal herbs.
{"title":"Concentrations and Health Risk Assessment of Potentially Toxic Elements in Medicinal Herbs from Northern Nigeria","authors":"Mohammad Bashir Sulaiman, A. Santuraki, Auwal Adamu, Uzoamaka Ezenobid, A. Gimba, Oluyinka O Akinlotan","doi":"10.17721/fujcv10i2p9-21","DOIUrl":"https://doi.org/10.17721/fujcv10i2p9-21","url":null,"abstract":"The concentrations of potentially toxic elements (Fe, Cd, Pb, Cu, Ni, Cr, and Zn) in most consumed medicinal herbs in Northern Nigeria were analyzed using Atomic Absorption Spectrometry (AAS). Twenty medicinal herbs were selected and purchased from the local markets. The findings of the study revealed that the investigated herb samples contained considerable levels of elements; Cu, Fe, Pb, Cd, and Cr above the permissible limits. The health risk observed as hazard index (HI) indicated that values were >1, in some samples. Therefore, the consumption of these studied medicinal herbs should be monitored to prevent the health implication due to a high level of these elements in the medicinal herbs.","PeriodicalId":42056,"journal":{"name":"French-Ukrainian Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67433476","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}
Despite the nationwide effort provided to combat the COVID-19 pandemic, we have yet to approve a specific antiviral treatment against the SARS-CoV-2. We have studied the molecular interactions between two anti-HIV-1 natural drugs, +(-) calanolide A and -(-) calanolide B, and the active site of 3CLpro through a computational docking method. Our promising results show that the two compounds of this study are potential inhibitors of the SARS-CoV-2 3CLpro through strong binding to its catalytic dyad. Considering its progress in clinical trials as an anti-HIV-1 treatment, we suggest that +(-) calanolide A is a good candidate for the treatment of COVID-19.
{"title":"Computational Docking Study of Calanolides as Potential Inhibitors of SARS-CoV-2 Main Protease","authors":"Abdelkrim Benalia, Hasnia Abdeldjebar, Taqiy Eddine Badji","doi":"10.17721/fujcv10i1p48-59","DOIUrl":"https://doi.org/10.17721/fujcv10i1p48-59","url":null,"abstract":"Despite the nationwide effort provided to combat the COVID-19 pandemic, we have yet to approve a specific antiviral treatment against the SARS-CoV-2. We have studied the molecular interactions between two anti-HIV-1 natural drugs, +(-) calanolide A and -(-) calanolide B, and the active site of 3CLpro through a computational docking method. Our promising results show that the two compounds of this study are potential inhibitors of the SARS-CoV-2 3CLpro through strong binding to its catalytic dyad. Considering its progress in clinical trials as an anti-HIV-1 treatment, we suggest that +(-) calanolide A is a good candidate for the treatment of COVID-19.","PeriodicalId":42056,"journal":{"name":"French-Ukrainian Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67432858","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}
Pub Date : 2022-01-01DOI: 10.17721/fujcv10i1p128-141
Timothy Omara, A. Kiprop, V. Kosgei
Herein, we report the occurrence of four new compounds in ethanolic extract of Albizia coriaria Welw ex. Oliver leaves along with other compounds previously reported in this species. The compounds were isolated and characterized using column chromatography, Fourier Transform Infrared (FTIR) and gas chromatography/mass spectrometry. FTIR spectrum of the extract showed phenolic OH stretching (3362.30 cm-1), C=O (1660.08 cm-1), CO stretching (1369.46 cm-1 and 1319.00 cm-1) and CN stretch (1072.44 cm-1) which confirmed the presence of alcohols, carboxylic acids and nitrogen-containing compounds. Oleanolic acid (1), oleanolic acid acetate (2), pterin-6-carboxylic acid (3), undecanol (4), betulinic acid (5), betulin (6) and benzyl alcohol (7) were tentatively identified in the extract. Compounds 1-4 are being reported for the first time in Albizia coriaria.
{"title":"Two New Pentacyclic Triterpenoids, an Alkaloid and a Long-chain Fatty Acid from Albizia Coriaria (Welw ex. Oliver)","authors":"Timothy Omara, A. Kiprop, V. Kosgei","doi":"10.17721/fujcv10i1p128-141","DOIUrl":"https://doi.org/10.17721/fujcv10i1p128-141","url":null,"abstract":"Herein, we report the occurrence of four new compounds in ethanolic extract of Albizia coriaria Welw ex. Oliver leaves along with other compounds previously reported in this species. The compounds were isolated and characterized using column chromatography, Fourier Transform Infrared (FTIR) and gas chromatography/mass spectrometry. FTIR spectrum of the extract showed phenolic OH stretching (3362.30 cm-1), C=O (1660.08 cm-1), CO stretching (1369.46 cm-1 and 1319.00 cm-1) and CN stretch (1072.44 cm-1) which confirmed the presence of alcohols, carboxylic acids and nitrogen-containing compounds. Oleanolic acid (1), oleanolic acid acetate (2), pterin-6-carboxylic acid (3), undecanol (4), betulinic acid (5), betulin (6) and benzyl alcohol (7) were tentatively identified in the extract. Compounds 1-4 are being reported for the first time in Albizia coriaria.","PeriodicalId":42056,"journal":{"name":"French-Ukrainian Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67432749","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}
Pub Date : 2022-01-01DOI: 10.17721/fujcv10i1p30-47
S. R. Zia
The recent outbreak of coronavirus disease 2019 (COVID-19) is posing a global threat to human population. The pandemic caused by novel coronavirus (2019-nCoV), also called as severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2); first emerged in Wuhan city, Hubei province of China in December 2019. The rapid human to human transmission has caused the contagion to spread world-wide affecting 244,385,444 (244.4 million) people globally causing 4,961,489 (5 million) fatalities dated by 27 October 2021. At present, 6,697,607,393 (6.7 billion) vaccine doses have been administered dated by 27 October 2021, for the prevention of COVID-19 infections. Even so, this critical and threatening situation of pandemic and due to various variants’ emergence, the pandemic control has become challenging; this calls for gigantic efforts to find new potent drug candidates and effective therapeutic approaches against the virulent respiratory disease of COVID-19. In the respiratory morbidities of COVID-19, the functionally crucial drug target for the antiviral treatment could be the main protease/3-chymotrypsin protease (Mpro/3CLpro) enzyme that is primarily involved in viral maturation and replication. In view of this, in the current study I have designed a library of small molecules against the main protease (Mpro) of coronavirus SARS-CoV-2 (2019-nCoV) by using multimodal generative neural-networks. The scaffold-based molecular docking of the series of compounds at the active site of the protein was performed; binding poses of the molecules were evaluated and protein-ligand interaction studies followed by the binding affinity calculations validated the findings. I have identified a number of small promising lead compounds that could serve as potential inhibitors of the main protease (Mpro) enzyme of coronavirus SARS-CoV-2 (2019-nCoV). This study would serve as a step forward in the development of effective antiviral therapeutic agents against the COVID-19.
{"title":"Identification of Potential Ligands of the Main Protease of Coronavirus SARS-CoV-2 (2019-nCoV) Using Multimodal Generative Neural-Networks","authors":"S. R. Zia","doi":"10.17721/fujcv10i1p30-47","DOIUrl":"https://doi.org/10.17721/fujcv10i1p30-47","url":null,"abstract":"The recent outbreak of coronavirus disease 2019 (COVID-19) is posing a global threat to human population. The pandemic caused by novel coronavirus (2019-nCoV), also called as severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2); first emerged in Wuhan city, Hubei province of China in December 2019. The rapid human to human transmission has caused the contagion to spread world-wide affecting 244,385,444 (244.4 million) people globally causing 4,961,489 (5 million) fatalities dated by 27 October 2021. At present, 6,697,607,393 (6.7 billion) vaccine doses have been administered dated by 27 October 2021, for the prevention of COVID-19 infections. Even so, this critical and threatening situation of pandemic and due to various variants’ emergence, the pandemic control has become challenging; this calls for gigantic efforts to find new potent drug candidates and effective therapeutic approaches against the virulent respiratory disease of COVID-19. In the respiratory morbidities of COVID-19, the functionally crucial drug target for the antiviral treatment could be the main protease/3-chymotrypsin protease (Mpro/3CLpro) enzyme that is primarily involved in viral maturation and replication. In view of this, in the current study I have designed a library of small molecules against the main protease (Mpro) of coronavirus SARS-CoV-2 (2019-nCoV) by using multimodal generative neural-networks. The scaffold-based molecular docking of the series of compounds at the active site of the protein was performed; binding poses of the molecules were evaluated and protein-ligand interaction studies followed by the binding affinity calculations validated the findings. I have identified a number of small promising lead compounds that could serve as potential inhibitors of the main protease (Mpro) enzyme of coronavirus SARS-CoV-2 (2019-nCoV). This study would serve as a step forward in the development of effective antiviral therapeutic agents against the COVID-19.","PeriodicalId":42056,"journal":{"name":"French-Ukrainian Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67432789","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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