This study aimed to improve encapsulated doxorubicin ENC-DOX efficiency via loading into pectin nanoparticle PNPs and to investigate the antitumor efficacy of Doxorubicin DOX and ENC-DOX in Ehrlich Ascites Carcinoma EAC bearing-mice. ENC-DOX was optimally fabricated and characterized; female albino mice were divided into 6 groups group 1: control CON, group 2: EAC induced by once injection of 2.5 x 106 EAC/ml, group 3: EAC+DOX received 12mg/kg of DOX i.p, group 4: EAC+PNPs received orally 12mg/kg PNPs, group 5: EAC+DOX+PNPs as the same previous dose and route, and group 6: EAC+ENC-DOX received 12mg/kg of ENC-DOX orally. The treatment with ENC-DOX resulted in a significant reduction in mean tumor weight MTW, improvement in mean survival time MST, and an increase in life span ILS. Also, ENC-DOX ameliorated the cardiac CK and LDH and decreased MDA levels associated with improvement in GPX, GSH, and SOD levels and reduced the level of TNF-α and MCP-1; also, ENC-DOX caused depletion in caspase-3 and P53 with an elevation of Bcl2 level comparing with treatment with free DOX, dimensioned histological lesions were noticed in the heart tissue sections of mice administrated ENC-DOX. The treatment of EAC mice with ENC-DOX displayed a promising potential antitumor effect with greater safety than free DOX.
{"title":"Nano-Encapsulation of Doxorubicin Using Pectin: Safety an Activity on Chemotherapy-Induced Cardiotoxicity in Carcinoma Mice","authors":"","doi":"10.33263/lianbs124.107","DOIUrl":"https://doi.org/10.33263/lianbs124.107","url":null,"abstract":"This study aimed to improve encapsulated doxorubicin ENC-DOX efficiency via loading into pectin nanoparticle PNPs and to investigate the antitumor efficacy of Doxorubicin DOX and ENC-DOX in Ehrlich Ascites Carcinoma EAC bearing-mice. ENC-DOX was optimally fabricated and characterized; female albino mice were divided into 6 groups group 1: control CON, group 2: EAC induced by once injection of 2.5 x 106 EAC/ml, group 3: EAC+DOX received 12mg/kg of DOX i.p, group 4: EAC+PNPs received orally 12mg/kg PNPs, group 5: EAC+DOX+PNPs as the same previous dose and route, and group 6: EAC+ENC-DOX received 12mg/kg of ENC-DOX orally. The treatment with ENC-DOX resulted in a significant reduction in mean tumor weight MTW, improvement in mean survival time MST, and an increase in life span ILS. Also, ENC-DOX ameliorated the cardiac CK and LDH and decreased MDA levels associated with improvement in GPX, GSH, and SOD levels and reduced the level of TNF-α and MCP-1; also, ENC-DOX caused depletion in caspase-3 and P53 with an elevation of Bcl2 level comparing with treatment with free DOX, dimensioned histological lesions were noticed in the heart tissue sections of mice administrated ENC-DOX. The treatment of EAC mice with ENC-DOX displayed a promising potential antitumor effect with greater safety than free DOX.","PeriodicalId":18009,"journal":{"name":"Letters in Applied NanoBioScience","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82156916","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}
Graphene prepared from sugarcane bagasse was utilized to fabricate an electrode for the electrochemical determination of glucose under non-enzymatic conditions. Sugarcane bagasse was pyrolyzed at relatively low temperatures to produce graphene, which was used as electrode material for glucose sensing using cyclic voltammetry (CV) and amperometry (AMP). The CV results demonstrated that the fabricated graphene electrode showed good linearity in the glucose concentration range of 50-900 mg/L with a sensitivity value of 10.352 μAM−1cm−2 and a detection limit of 1.13 μM at pH 5.2. The efficiency and selectivity of the electrode were evaluated by amperometry studies in three real samples, viz. apple juice, coco-cola, and honey, where the glucose concentration was found to be 1.88%, 4.2%, and 40.75%, respectively, compared with those available in the literature. Further, the electrode showed a rapid response of 6s and possessed stability of 87.5% of the initial value up to 15 days. Thus, it was suggested that the synthesized graphene from bagasse fibers can act as an efficient electrode material for the electrochemical determination of glucose. It can also be explored for other sensing applications under non-enzymatic conditions.
{"title":"Graphene from Sugarcane Bagasse for Nonenzymatic Electrochemical Determination of Glucose","authors":"","doi":"10.33263/lianbs124.115","DOIUrl":"https://doi.org/10.33263/lianbs124.115","url":null,"abstract":"Graphene prepared from sugarcane bagasse was utilized to fabricate an electrode for the electrochemical determination of glucose under non-enzymatic conditions. Sugarcane bagasse was pyrolyzed at relatively low temperatures to produce graphene, which was used as electrode material for glucose sensing using cyclic voltammetry (CV) and amperometry (AMP). The CV results demonstrated that the fabricated graphene electrode showed good linearity in the glucose concentration range of 50-900 mg/L with a sensitivity value of 10.352 μAM−1cm−2 and a detection limit of 1.13 μM at pH 5.2. The efficiency and selectivity of the electrode were evaluated by amperometry studies in three real samples, viz. apple juice, coco-cola, and honey, where the glucose concentration was found to be 1.88%, 4.2%, and 40.75%, respectively, compared with those available in the literature. Further, the electrode showed a rapid response of 6s and possessed stability of 87.5% of the initial value up to 15 days. Thus, it was suggested that the synthesized graphene from bagasse fibers can act as an efficient electrode material for the electrochemical determination of glucose. It can also be explored for other sensing applications under non-enzymatic conditions.","PeriodicalId":18009,"journal":{"name":"Letters in Applied NanoBioScience","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86604470","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 piperidine derivatives compounds are known for their various biological properties and as an important class of compounds in medicinal chemistry. In this paper, we are reporting the synthesis and DFT studies of the title compound ((Z)-(2,4-difluorophenyl)(1-((2-nitrophenyl)sulfonyl)piperidin-4-yl)methanone oxime). To get a better understanding of the molecular characteristics, the optimised molecular geometry and reactive parameters were examined and estimated using the DFT technique using the B3LYP/6-311++G(d, p) basis set. The DFT calculations were performed to analyze the frontier molecular orbitals (HOMO-LUMO). The energy difference between HOMO-LUMO is 4.2140 eV, and the MEP was traced to find the reactive sites of the compound. In addition, theoretical UV-visible spectrums were obtained in the gas phase using the TD-DFT method. Topological parameters are obtained from the Quantum Theory of Atoms in Molecules (QTAIM) framework. Reduced Density Gradient (RDG), and Noncovalent Interactions (NCI), are used to describe electrostatic, π-effects, van der Waals forces, and hydrophobic effects in the molecule.
{"title":"((Z)-(2,4-difluorophenyl)(1-((2-nitrophenyl)sulfonyl)piperidin-4-yl)methanone oxime): Synthesis, Computational Evaluation on Electronic Properties","authors":"","doi":"10.33263/lianbs124.132","DOIUrl":"https://doi.org/10.33263/lianbs124.132","url":null,"abstract":"The piperidine derivatives compounds are known for their various biological properties and as an important class of compounds in medicinal chemistry. In this paper, we are reporting the synthesis and DFT studies of the title compound ((Z)-(2,4-difluorophenyl)(1-((2-nitrophenyl)sulfonyl)piperidin-4-yl)methanone oxime). To get a better understanding of the molecular characteristics, the optimised molecular geometry and reactive parameters were examined and estimated using the DFT technique using the B3LYP/6-311++G(d, p) basis set. The DFT calculations were performed to analyze the frontier molecular orbitals (HOMO-LUMO). The energy difference between HOMO-LUMO is 4.2140 eV, and the MEP was traced to find the reactive sites of the compound. In addition, theoretical UV-visible spectrums were obtained in the gas phase using the TD-DFT method. Topological parameters are obtained from the Quantum Theory of Atoms in Molecules (QTAIM) framework. Reduced Density Gradient (RDG), and Noncovalent Interactions (NCI), are used to describe electrostatic, π-effects, van der Waals forces, and hydrophobic effects in the molecule.","PeriodicalId":18009,"journal":{"name":"Letters in Applied NanoBioScience","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84833175","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 synthesis of cyclobutane rings, particularly stereospecifically, poses significant challenges in synthetic chemistry due to the highly strained ring topologies. The cyclobutane-containing natural products are appealing targets for total synthesis due to their new chemical structures and exceptional biological activity. In this study, we have presented the synthesis and structure analysis of 2-chloro-1-(3-methyl-3-mesityl-cyclobutyl)–ethanone. The molecular elucidation was conducted by Fourier transform infrared (IR) and Nuclear magnetic spectroscopy (NMR). The I recording in 4000-500cm-1 was done in the potassium bromide solid phase, while the NMR for both Hydrogen and Carbon was done in the Dimethyl sulfoxide-6. Density functional theory (DFT) was used to stimulate and confirm the structure and molecular characterization. Using DFT/cc-pVDZ method to study various conformers of the compound and their minimum energies by the scanning potential energy surface. In addition, the molecular electrostatic potential map (MEP) and charge spreading have been plotted for the molecule to account for the chemical reactivity and site selectivity. Furthermore, the thermodynamic properties of the molecule have been studied. A good correlation was found between experimental and stimulation studies for Fourier transform infrared and Nuclear magnetic spectroscopy results. In the stimulation data, the conformer's energy differences were very small.
{"title":"DFT Calculation for Newly Synthesized 2-Chloro-1-(3-methyl-3-mesityl-cyclobutyl)– ethanone","authors":"","doi":"10.33263/lianbs124.114","DOIUrl":"https://doi.org/10.33263/lianbs124.114","url":null,"abstract":"The synthesis of cyclobutane rings, particularly stereospecifically, poses significant challenges in synthetic chemistry due to the highly strained ring topologies. The cyclobutane-containing natural products are appealing targets for total synthesis due to their new chemical structures and exceptional biological activity. In this study, we have presented the synthesis and structure analysis of 2-chloro-1-(3-methyl-3-mesityl-cyclobutyl)–ethanone. The molecular elucidation was conducted by Fourier transform infrared (IR) and Nuclear magnetic spectroscopy (NMR). The I recording in 4000-500cm-1 was done in the potassium bromide solid phase, while the NMR for both Hydrogen and Carbon was done in the Dimethyl sulfoxide-6. Density functional theory (DFT) was used to stimulate and confirm the structure and molecular characterization. Using DFT/cc-pVDZ method to study various conformers of the compound and their minimum energies by the scanning potential energy surface. In addition, the molecular electrostatic potential map (MEP) and charge spreading have been plotted for the molecule to account for the chemical reactivity and site selectivity. Furthermore, the thermodynamic properties of the molecule have been studied. A good correlation was found between experimental and stimulation studies for Fourier transform infrared and Nuclear magnetic spectroscopy results. In the stimulation data, the conformer's energy differences were very small.","PeriodicalId":18009,"journal":{"name":"Letters in Applied NanoBioScience","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81705491","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}
Sulfamides are significant compounds because of their biological effects on bacteria, fungi, and cancer. The antimicrobial and anticancer properties of sulfamide derivatives have been demonstrated in several microbial strains and cancer cell lines. They have worked mostly in the field of medicinal chemistry. Numerous microbiological pathogens are known to be resistant to the antibacterial effects of sulfamide derivatives. The most significant microorganisms in command of hospital-acquired nosocomial infections include Acinetobacter baumannii (A. baumannii), Methicillin-resistant Staphylococcus aureus (MRSA), Candida albicans (C. albicans), and Candida parapsilosis (C. parapsilosis). Multiple antibiotics can no longer treat these illnesses. Therefore, it is crucial to develop new antimicrobial agents. Three previously made compounds were tested for their antibacterial properties against these pathogens, including 3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,1-dimethyl sulfamide (4) and 3-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,1-dimethyl sulfamide (5). Using the disc diffusion method, antimicrobial activity was assessed, and values for the minimum inhibitory concentration (MIC) were calculated for zone formation seen in the tested pathogens. The results of the investigation demonstrated that sulfamide derivatives stopped the growth of bacteria against A. baumannii with zone widths of 7-9 mm, but had no impact on MRSA, C. albicans, and C. parapsilosis. Sulfamide derivatives' MIC values against A. baumannii were discovered to be 3.90 g/ml. These results provide us the ability to evaluate these sulfamide derivatives as potential new antibacterial therapies for A. baumannii.
{"title":"Analysis of Biological Activity of Sulfamide Derivatives as Antimicrobial Agents","authors":"","doi":"10.33263/lianbs124.110","DOIUrl":"https://doi.org/10.33263/lianbs124.110","url":null,"abstract":"Sulfamides are significant compounds because of their biological effects on bacteria, fungi, and cancer. The antimicrobial and anticancer properties of sulfamide derivatives have been demonstrated in several microbial strains and cancer cell lines. They have worked mostly in the field of medicinal chemistry. Numerous microbiological pathogens are known to be resistant to the antibacterial effects of sulfamide derivatives. The most significant microorganisms in command of hospital-acquired nosocomial infections include Acinetobacter baumannii (A. baumannii), Methicillin-resistant Staphylococcus aureus (MRSA), Candida albicans (C. albicans), and Candida parapsilosis (C. parapsilosis). Multiple antibiotics can no longer treat these illnesses. Therefore, it is crucial to develop new antimicrobial agents. Three previously made compounds were tested for their antibacterial properties against these pathogens, including 3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,1-dimethyl sulfamide (4) and 3-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,1-dimethyl sulfamide (5). Using the disc diffusion method, antimicrobial activity was assessed, and values for the minimum inhibitory concentration (MIC) were calculated for zone formation seen in the tested pathogens. The results of the investigation demonstrated that sulfamide derivatives stopped the growth of bacteria against A. baumannii with zone widths of 7-9 mm, but had no impact on MRSA, C. albicans, and C. parapsilosis. Sulfamide derivatives' MIC values against A. baumannii were discovered to be 3.90 g/ml. These results provide us the ability to evaluate these sulfamide derivatives as potential new antibacterial therapies for A. baumannii.","PeriodicalId":18009,"journal":{"name":"Letters in Applied NanoBioScience","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86879138","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}
Since the last months of 2019, SARS-CoV-2, commonly referred to as COVID-19, has impacted the global economy and health care industries. Previous studies on SARS-CoV-2 have shown that it can also affect household pets. Coronaviruses have long been associated with pets, and prophylaxis is provided through vaccination programs. Today, although the levels of those requiring intensive care and death rates are decreasing through the extensive vaccination program initiated for humans, there is still no effective treatment for humans or pets. SARS-CoV-2 can spread and infect animals through similar mechanisms to that of humans. Like other types of coronavirus, Feline Infectious Peritonitis (FIP)-like multi-organ failure can develop in pets with COVID-19. Until now, supportive treatment has been performed to prevent severe cases and improve the quality of life. Molnupiravir, approved for emergency use by the FDA, is a prodrug of ribonucleoside analog with a low incidence of adverse side effects. Studies have shown that Molnupiravir has a preservative effect by preventing SARS-CoV-2 viral replication. Therefore we propose that Molnupiravir may also be used as a protective agent for pets and thus prevent multiple organ failures.
{"title":"Could Molnupiravir Have an Ameliorative Effect in Pets with COVID-19?","authors":"F. Ender, S. Sayıner, N. Abacıoğlu, A. Şehirli","doi":"10.33263/lianbs124.120","DOIUrl":"https://doi.org/10.33263/lianbs124.120","url":null,"abstract":"Since the last months of 2019, SARS-CoV-2, commonly referred to as COVID-19, has impacted the global economy and health care industries. Previous studies on SARS-CoV-2 have shown that it can also affect household pets. Coronaviruses have long been associated with pets, and prophylaxis is provided through vaccination programs. Today, although the levels of those requiring intensive care and death rates are decreasing through the extensive vaccination program initiated for humans, there is still no effective treatment for humans or pets. SARS-CoV-2 can spread and infect animals through similar mechanisms to that of humans. Like other types of coronavirus, Feline Infectious Peritonitis (FIP)-like multi-organ failure can develop in pets with COVID-19. Until now, supportive treatment has been performed to prevent severe cases and improve the quality of life. Molnupiravir, approved for emergency use by the FDA, is a prodrug of ribonucleoside analog with a low incidence of adverse side effects. Studies have shown that Molnupiravir has a preservative effect by preventing SARS-CoV-2 viral replication. Therefore we propose that Molnupiravir may also be used as a protective agent for pets and thus prevent multiple organ failures.","PeriodicalId":18009,"journal":{"name":"Letters in Applied NanoBioScience","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81182834","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 snake-headed fish, Channa sp. Bloch (Actinoptrygii: Channidae) is animportant component of inland fishery in the Indian subcontinent and one of the fashionable commercial fish. The industrialized effluents’ accomplishment to the aquatic ecosystem is one of the foremost causes of environmental pollution, and its hazardous influence on the exposed edible fishes may be a serious threat to human health. The present investigation has been designed to study the effects of sublethal concentrations of paper mill effluent on the serum glucose, serum lactic acid, liver glycogen, and liver lactic acid contents of Channa punctatus (Bloch) after in vitro exposure for96 hours. The investigation recorded a significant increase in serum glucose, serum lactic acid, and liver lactic acid contents with a significant quantitative decline in liver glycogen among effluent exposed fishes were recorded during the investigation. Thus the authors supposed to propose that the carbohydrate metabolism of freshwater snake-headed fish, C. punctatus affected during effluent exposure based on their experimental findings.
{"title":"Impact of Paper Mill Effluent on Carbohydrate Metabolism of Freshwater Snake Headed Fish, Channa punctatus (Bloch, 1793)","authors":"","doi":"10.33263/lianbs124.126","DOIUrl":"https://doi.org/10.33263/lianbs124.126","url":null,"abstract":"The snake-headed fish, Channa sp. Bloch (Actinoptrygii: Channidae) is animportant component of inland fishery in the Indian subcontinent and one of the fashionable commercial fish. The industrialized effluents’ accomplishment to the aquatic ecosystem is one of the foremost causes of environmental pollution, and its hazardous influence on the exposed edible fishes may be a serious threat to human health. The present investigation has been designed to study the effects of sublethal concentrations of paper mill effluent on the serum glucose, serum lactic acid, liver glycogen, and liver lactic acid contents of Channa punctatus (Bloch) after in vitro exposure for96 hours. The investigation recorded a significant increase in serum glucose, serum lactic acid, and liver lactic acid contents with a significant quantitative decline in liver glycogen among effluent exposed fishes were recorded during the investigation. Thus the authors supposed to propose that the carbohydrate metabolism of freshwater snake-headed fish, C. punctatus affected during effluent exposure based on their experimental findings.","PeriodicalId":18009,"journal":{"name":"Letters in Applied NanoBioScience","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82740072","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}
Fluorescent compounds have attracted a lot of attention because of their vast range of applications like visualization, microscopic techniques, low cost, real-time bio-imaging capabilities, convenience, and simplicity. Fluorescent imaging is the best suitable technology for in vivo monitoring of Zinc, an essential biological element for living organisms. Many fluorescent probes have been developed since the late 1980s, with some applications and issues. To avoid issues like interference from other transition metal ions, insolubility in water, and a difficult synthesis procedure, creating a highly selective Zn2+ sensing system has become an appealing challenge. Because of its good biocompatibility and unique photophysical properties, quinoline is a popular building component for fluorescent chemosensors for transition metals. This review focuses on a specific range of quinoline-based receptors used in Zn2+ ion sensing applications in various biological and environmental conditions.
{"title":"Quinoline a Versatile Molecular Probe for Zinc Sensor: A Mini-Review","authors":"","doi":"10.33263/lianbs124.123","DOIUrl":"https://doi.org/10.33263/lianbs124.123","url":null,"abstract":"Fluorescent compounds have attracted a lot of attention because of their vast range of applications like visualization, microscopic techniques, low cost, real-time bio-imaging capabilities, convenience, and simplicity. Fluorescent imaging is the best suitable technology for in vivo monitoring of Zinc, an essential biological element for living organisms. Many fluorescent probes have been developed since the late 1980s, with some applications and issues. To avoid issues like interference from other transition metal ions, insolubility in water, and a difficult synthesis procedure, creating a highly selective Zn2+ sensing system has become an appealing challenge. Because of its good biocompatibility and unique photophysical properties, quinoline is a popular building component for fluorescent chemosensors for transition metals. This review focuses on a specific range of quinoline-based receptors used in Zn2+ ion sensing applications in various biological and environmental conditions.","PeriodicalId":18009,"journal":{"name":"Letters in Applied NanoBioScience","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82671014","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}
Corrosion is a serious concern for the oil and construction industries. Controlling corrosion, therefore, remains essential in a bid to reduce costs and save lives. The anti-corrosion potentials of seven Furan-based Carbohydrazide derivatives were investigated using the density functional theory (DFT) approach and Monte Carlo (MC) simulation. The energies of the frontier molecular orbitals (FMOs) like the lowest unoccupied molecular orbital energy (ELUMO), highest occupied molecular orbital energy (EHOMO), energy gap (Eg), number of transferred electrons (ΔN), and other reactivity descriptors were computed at DFT/B3LYP/6-31G(d) level of theory. The reactive sites were determined using Fukui indices and molecular electrostatic potential (MESP) surface analysis. The adsorption behavior of the compounds on the Fe (110) surface was investigated in hydrochloric acid solution using MC simulation. The compounds displayed corrosion inhibition potentials as rationalized by their high EHOMO, A, σ, ΔN, ΔEback-donation, and low Eg, ELUMO, I, and η. This is because they showed the ability to donate electrons to the metal’s d-orbital while also accepting electrons via back-donation, as revealed by the MESP surface analysis. The MC simulation revealed good interaction between the compounds (inhibitors) and Fe(110) surface in the HCl medium. These compounds could be used as inhibitors of corrosion in the manufacturing industries.
{"title":"DFT and Monte Carlo Simulations on the Corrosion Inhibitive Potentials of some Furan-based Carbohydrazide Derivatives","authors":"","doi":"10.33263/lianbs124.113","DOIUrl":"https://doi.org/10.33263/lianbs124.113","url":null,"abstract":"Corrosion is a serious concern for the oil and construction industries. Controlling corrosion, therefore, remains essential in a bid to reduce costs and save lives. The anti-corrosion potentials of seven Furan-based Carbohydrazide derivatives were investigated using the density functional theory (DFT) approach and Monte Carlo (MC) simulation. The energies of the frontier molecular orbitals (FMOs) like the lowest unoccupied molecular orbital energy (ELUMO), highest occupied molecular orbital energy (EHOMO), energy gap (Eg), number of transferred electrons (ΔN), and other reactivity descriptors were computed at DFT/B3LYP/6-31G(d) level of theory. The reactive sites were determined using Fukui indices and molecular electrostatic potential (MESP) surface analysis. The adsorption behavior of the compounds on the Fe (110) surface was investigated in hydrochloric acid solution using MC simulation. The compounds displayed corrosion inhibition potentials as rationalized by their high EHOMO, A, σ, ΔN, ΔEback-donation, and low Eg, ELUMO, I, and η. This is because they showed the ability to donate electrons to the metal’s d-orbital while also accepting electrons via back-donation, as revealed by the MESP surface analysis. The MC simulation revealed good interaction between the compounds (inhibitors) and Fe(110) surface in the HCl medium. These compounds could be used as inhibitors of corrosion in the manufacturing industries.","PeriodicalId":18009,"journal":{"name":"Letters in Applied NanoBioScience","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83338145","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 outbreak of severe acute respiratory syndrome coronavirus 2 (SARS CoV-2) has undergone multiple significant mutations since its detection in 2019 in Wuhan, China. The emergence of new SARS-CoV-2 variants that can spread rapidly and undermine vaccine-induced immunity threatens the end of the COVID-19 pandemic. The delta variant (B.1.617.2) that emerged in India challenges efforts to control the COVID-19 pandemic. In addition to Delta, so-called Delta Plus sub-variants (B.1.617.2.1 and B.1.617.2.2) have become a new cause of global concern. Here we compare the interaction profile of RBD of the spike protein of the Delta and Delta-Plus variant of SARS-CoV-2 with the ACE2 receptor. From the molecular dynamics simulation, we observed the spike protein of Delta and Delta-Plus variant of SARS-CoV-2 utilizes unique strategies to have stable binding with ACE2. Using MM-GBSA/MM-PBSA algorithms, we found the binding affinity of spike protein of the Delta- variant-ACE2 complex is indeed high (GBTOT = -39.36 kcal mol-1, PBTOT= -17.52 kcal mol-1) in comparison with spike protein of Delta-Plus variant-ACE2 Complex (GBTOT = -36.83 kcal mol-1, PBTOT = -16.03 kcal mol-1). Stable binding of spike protein to ACE2 is essential for virus entry, and the interactions between them should be understood well for the treatment modalities.
{"title":"Effect of Mutations in the SARS-CoV-2 Spike RBD Region of Delta and Delta-Plus Variants on its Interaction with ACE2 Receptor Protein","authors":"C. Das, D. Das, V. S. Mattaparthi","doi":"10.33263/lianbs124.118","DOIUrl":"https://doi.org/10.33263/lianbs124.118","url":null,"abstract":"The outbreak of severe acute respiratory syndrome coronavirus 2 (SARS CoV-2) has undergone multiple significant mutations since its detection in 2019 in Wuhan, China. The emergence of new SARS-CoV-2 variants that can spread rapidly and undermine vaccine-induced immunity threatens the end of the COVID-19 pandemic. The delta variant (B.1.617.2) that emerged in India challenges efforts to control the COVID-19 pandemic. In addition to Delta, so-called Delta Plus sub-variants (B.1.617.2.1 and B.1.617.2.2) have become a new cause of global concern. Here we compare the interaction profile of RBD of the spike protein of the Delta and Delta-Plus variant of SARS-CoV-2 with the ACE2 receptor. From the molecular dynamics simulation, we observed the spike protein of Delta and Delta-Plus variant of SARS-CoV-2 utilizes unique strategies to have stable binding with ACE2. Using MM-GBSA/MM-PBSA algorithms, we found the binding affinity of spike protein of the Delta- variant-ACE2 complex is indeed high (GBTOT = -39.36 kcal mol-1, PBTOT= -17.52 kcal mol-1) in comparison with spike protein of Delta-Plus variant-ACE2 Complex (GBTOT = -36.83 kcal mol-1, PBTOT = -16.03 kcal mol-1). Stable binding of spike protein to ACE2 is essential for virus entry, and the interactions between them should be understood well for the treatment modalities.","PeriodicalId":18009,"journal":{"name":"Letters in Applied NanoBioScience","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90417323","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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