Pimpinella anisum,commonly known as anise,is generally used in both folk medicine and the culinary world.In traditional medicine,it is valued for its digestive,respiratory,and antispasmodic properties.This study aims ...Pimpinella anisum,commonly known as anise,is generally used in both folk medicine and the culinary world.In traditional medicine,it is valued for its digestive,respiratory,and antispasmodic properties.This study aims to examine the volatile compounds and antibacterial effect of P.anisum essential oil(PAEO)as well as for the first time its genotoxicity employing both in vitro and computational approaches.Gas chromatography-mass spectrometry(GC-MS)analysis identified anethole as the principal compound,which comprises 92.47%of PAEO.PAEO was tested for its potential antibacterial properties against Bacillus subtilis ATCC 6633,Listeria innocua ATCC 33090,Staphylococcus aureus ATCC 29213,Klebsiella aerogenes ATCC 13048,and a clinical strain of Salmonella enterica serotype Typhi.PAEO displayed noteworthy antibacterial action toward all tested bacteria,especially Staphylococcus aureus,with an inhibition zone of 21.43±0.87 mm,as determined by the disc-diffusion test.Varied between 0.0625%and 2%v/v,while the MBC values ranged from 0.125%to 8%v/v,reflecting the strength of the tested EO.The MBC/MIC ratios indicated the bactericidal nature of PAEO.The results of molecular docking revealed strong binding interactions between key PAEO molecules and microbial target proteins.ADMET(Absorption,Distribution,Metabolism,Excretion,and Toxicity)analysis confirmed favorable pharmacokinetic properties,indicating its potential as a safe therapeutic agent.Additionally,genotoxicity was assessed using the comet assay,which demonstrated minimal genotoxic risk,affirming the oil’s safety.These results highlight the promising antimicrobial properties of PAEO and its possible use as an active agent in the pharmacy,food,and cosmetic sectors.展开更多
Background:Pistacia integerrima,a cornerstone of traditional medicine,is renowned for its therapeutic applications against various health conditions,including cancer and hepatitis.This study investigates the pharmacol...Background:Pistacia integerrima,a cornerstone of traditional medicine,is renowned for its therapeutic applications against various health conditions,including cancer and hepatitis.This study investigates the pharmacological potential of bioactive compounds derived from Pistacia integerrima in inhibiting 5-lipoxygenase(5-LOX),a key enzyme implicated in inflammation and cancer progression.The current study aimed to evaluate the lipoxygenase inhibitory activity of bioactive compounds from Pistacia integerrima and assess their potential for therapeutic development in the context of inflammation and cancer treatment.Methods:Three major compounds-spinacetin(1),patuletin(2),and pistagremic acid(3)-were isolated from Pistacia integerrima and analyzed for their lipoxygenase inhibitory activity.Biochemical assays and molecular docking studies were performed to assess their effectiveness in inhibiting 5-LOX.Results:All three compounds demonstrated significant inhibition of lipoxygenase activity.Spinacetin(1)and patuletin(2)exhibited the most potent inhibitory effects,with IC_(50)values of 40.34μM and 45.04μM,respectively.Molecular docking studies revealed that patuletin(2)had the highest binding affinity(−7.717 kcal/mol)against 5-LOX,followed by spinacetin(1)with a binding affinity of−6.074 kcal/mol.In-depth in silico analysis highlighted the drug-likeness of spinacetin(1)and its favorable toxicological profile,suggesting its suitability for therapeutic development.Conclusion:The study demonstrates that compounds from Pistacia integerrima,particularly spinacetin and patuletin,have significant lipoxygenase inhibitory activity,with spinacetin showing promise as a lead candidate for lipoxygenase-targeted therapies.The findings reinforce the therapeutic relevance of Pistacia integerrima and suggest that its bioactive compounds may serve as safer,plant-based alternatives to conventional anti-inflammatory and anticancer treatments.展开更多
Background:Epidemiological studies have confirmed that longer exposure to insecticides like cypermethrin(CYP)significantly increases the risk of male reproductive toxicity.Crocus sativus L.has been recognized due to i...Background:Epidemiological studies have confirmed that longer exposure to insecticides like cypermethrin(CYP)significantly increases the risk of male reproductive toxicity.Crocus sativus L.has been recognized due to its therapeutic properties,but its exact role and molecular mechanisms in treatment of reproductive dysfunction remain unclear.Methods:During this study,36 rats were randomly divided into six groups(n=6):control,CYP-induced(60 mg/kg),standard(leuprolide 3 mg/kg)and three treatment groups receiving aqueous,ethanolic,and oil extracts(50 mg/kg or 20 mL/kg)for post-toxicity induction.Results:The finding represented that exposure of CYP significantly increased oxidative stress,disrupted testicular architecture,and markedly reduced testosterone levels(P<0.05).Importantly,Crocus sativus L.treatment alleviated these changes by increasing the expression of Nrf2(nuclear factor erythroid 2-related factor 2),restoring the activity of antioxidant enzymes,and enhancing testicular histomorphology.Surprisingly,molecular docking established a high binding affinity of Crocus sativus L.phytoconstituents such as gallic acid,cinnamic acid and quercetin to the Nrf2-Keap1 complex.It is worth noting that,Crocus sativus L.exhibited a high level of protection against reproductive toxicity caused by CYP in male rats,which was mediated by the activation of Nrf2 pathway,reduction of oxidative damage,and favorable ADMET characteristics.Conclusion:Notably,this research provides a more valid,safe,and effective method of developing new drugs for reproductive disorders,however,further investigation is needed to support the research findings and implement it in clinical practice.展开更多
目前,抗胰腺癌候选药物化合物在药物研发中面临时间和成本等诸多挑战。因此,本文提出一种融合Lasso回归与BP神经网络模型的方法,用于筛选和优化ERα靶向化合物。首先,使用Lasso回归筛选出与生物活性(pIC50)相关的重要分子描述符,并通过...目前,抗胰腺癌候选药物化合物在药物研发中面临时间和成本等诸多挑战。因此,本文提出一种融合Lasso回归与BP神经网络模型的方法,用于筛选和优化ERα靶向化合物。首先,使用Lasso回归筛选出与生物活性(pIC50)相关的重要分子描述符,并通过神经网络进行ADMET分类预测。实验结果表明,该方法能够有效提高药物活性和安全性的预测精度。从Lasso回归中筛选出的前20个重要特征对药物活性有显著影响,构建的随机森林回归模型在测试集上的准确率达到89%。并且筛选的特征在BP神经网络中ADMET分类任务中也表现良好,其中CYP3A4任务的准确率为91%。该方法为ERα拮抗剂的筛选和优化提供了可借鉴的思路。Currently, anti-breast cancer drug candidate compounds are facing many heavy challenges in drug discovery such as time and cost. Therefore, in this paper, we propose an approach that integrates Lasso regression and BP neural network models for screening and optimizing ERα-targeting compounds. First, important molecular descriptors related to biological activity (pIC50) were screened using Lasso regression and predicted by neural network for ADMET classification. The experimental results showed that this method can effectively improve the prediction accuracy of drug activity and safety. The top 20 important features screened from Lasso regression had a significant effect on drug activity, and the accuracy of the constructed random forest regression model reached 89% on the test set. And the screened features also performed well in the ADMET classification task in BP neural network, with an accuracy of 91% in the CYP3A4 task. This method provides a referable idea for the screening and optimization of ERα antagonists.展开更多
The synthesis of new 4-imino-4H-chromeno[2,3-d]pyrimidin-3(5H)-amine in four steps including one step under microwave dielectric heating is reported. The structural identity of the synthesized compounds was establishe...The synthesis of new 4-imino-4H-chromeno[2,3-d]pyrimidin-3(5H)-amine in four steps including one step under microwave dielectric heating is reported. The structural identity of the synthesized compounds was established according to their spectroscopic analysis, such as FT-IR, NMR and mass spectroscopy. These new compounds were tested for their antiproliferative activities on seven representative human tumoral cell lines (Huh7 D12, Caco2, MDA-MB231, MDA-MB468, HCT116, PC3 and MCF7) and also on fibroblasts. Among them, only the compounds 6c showed micromolar cytotoxic activity on tumor cell lines (1.8 50 50 > 25 μM). Finally, in silico ADMET studies ware performed to investigate the possibility of using of the identified compound 6c as potential anti-tumor compound.展开更多
A novel series of 5-（（5-substituted-1H-1,2,4-triazol-3-yl）methyl）-4,5,6,7-tetrahydrothieno[3,2-c]pyr- idines 5（a-i） has been synthesized from thienopyridine hydrazide, substituted aromatic nitriles using 4- dime...A novel series of 5-（（5-substituted-1H-1,2,4-triazol-3-yl）methyl）-4,5,6,7-tetrahydrothieno[3,2-c]pyr- idines 5（a-i） has been synthesized from thienopyridine hydrazide, substituted aromatic nitriles using 4- dimethylaminopyridine （DMAP） as a catalyst under microwave irradiation and evaluated for their in vitro antifungal activity. Compound 5g is found to be more potent against Candida albicans when compared with miconazole. Docking study of the newly synthesized compounds was performed, and results showed good binding mode in the active site of fungal enzyme P450 cytochrome lanosterol 14α- demethylase. ADMET properties of synthesized compounds were also analyzed and showed good drug like properties. The results of in vitro antifungal activity, docking study and ADMET prediction revealed that the synthesized compounds have potential antifungal activity and can be further optimized and developed as a lead compound.展开更多
Breast cancer is presently one of the most common malignancies worldwide,with a higher fatality rate.In this study,a quantitative structure-activity relationship(QSAR)model of compound biological activity and ADMET(Ab...Breast cancer is presently one of the most common malignancies worldwide,with a higher fatality rate.In this study,a quantitative structure-activity relationship(QSAR)model of compound biological activity and ADMET(Absorption,Distribution,Metabolism,Excretion,Toxicity)properties prediction model were performed using estrogen receptor alpha(ERα)antagonist information collected from compound samples.We first utilized grey relation analysis(GRA)in conjunction with the random forest(RF)algorithm to identify the top 20 molecular descriptor variables that have the greatest influence on biological activity,and then we used Spearman correlation analysis to identify 16 independent variables.Second,a QSAR model of the compound were developed based on BP neural network(BPNN),genetic algorithm optimized BP neural network(GA-BPNN),and support vector regression(SVR).The BPNN,the SVR,and the logistic regression(LR)models were then used to identify and predict the ADMET properties of substances,with the prediction impacts of each model compared and assessed.The results reveal that a SVR model was used in QSAR quantitative prediction,and in the classification prediction of ADMET properties:the SVR model predicts the Caco-2 and hERG(human Ether-a-go-go Related Gene)properties,the LR model predicts the cytochrome P450 enzyme 3A4 subtype(CYP3A4)and Micronucleus(MN)properties,and the BPNN model predicts the Human Oral Bioavailability(HOB)properties.Finally,information entropy theory is used to validate the rationality of variable screening,and sensitivity analysis of the model demonstrates that the constructed model has high accuracy and stability,which can be used as a reference for screening probable active compounds and drug discovery.展开更多
Herein we reported that ferrocene-containing polymers could be synthesized via acyclic diene metathesis （ADMET） polymerization of ferrocene-containing bis-styryl monomers. The all-trans-configured vinylene bonds of ...Herein we reported that ferrocene-containing polymers could be synthesized via acyclic diene metathesis （ADMET） polymerization of ferrocene-containing bis-styryl monomers. The all-trans-configured vinylene bonds of stilbene segment were proven by means of ^13C-NMR, ^1H-NMR, MALDI-TOF mass spectrometry and FTIR. Poly（1） showed maxima for absorption at 320 nm and emission at 430 nm which are structurally very similar to trans-stilbene, but 24 and 16 nm red shifted respectively. CIE chromaticity diagram shows that emission color could be adjusted by controlling the molecular weight. The polymer showed excellent solubility in common organic solvents and good thermal stability evidenced by TGA and DSC. The results of CV suggested the polymer possessed noninteracting metal centers which was confirmed by a reversible one-electron redox wave observed for the polymer.展开更多
Background:The bulbs and aerial parts of Ornithogalum are used in Turkey both as food and to treat various ailments,and some of its medical applications are well known.However,the biological activities of Ornithogalum...Background:The bulbs and aerial parts of Ornithogalum are used in Turkey both as food and to treat various ailments,and some of its medical applications are well known.However,the biological activities of Ornithogalum orthophyllum have not yet been investigated.The objective of this study was to examine the antioxidant,urease and cholinesterase enzyme inhibition,and cytotoxic activities of different extracts obtained from the bulb and aerial parts of the O.orthophyllum plant.In addition,the absorption,distribution,metabolism,excretion,and toxicity properties of some phenolic compounds in plants were examined in silico.Methods:The antioxidant activity of the extracts obtained from the aerial parts of O.orthophyllum was investigated using the 2,2-diphenyl-1-picrylhydrazyl,2,2-azinobis(3-ethylbenzothiazoline-6-sulphonic acid),ferric reducing antioxidant power,and cupric reducing antioxidant capacity methods.Urease and cholinesterase enzyme inhibition were determined by using the indophenol and Ellman methods,respectively.The cytotoxic activity of the extracts was measured using a test based on the luminometric readings of the adenosine triphosphate levels of the cells.pkCSM,a free online web server(http://structure.bioc.cam.ac.uk/pkcsm)was used to predict the properties of the compounds analyzed.Results:The methanol extract of the aerial parts of O.orthophyllum was observed to have strong antioxidant and acetylcholinesterase enzyme inhibition potential.The petroleum ether extract of the aerial parts showed the highest anti-urease activity.The chloroform extract of the aerial parts exhibited the highest cytotoxic effect against A431 human epidermoid carcinoma cells.The absorption percentages of protocatechuic acid,p-hydroxybenzoic acid,vanillic acid,and p-coumaric acid compounds from the small intestine were between 71.17%and 93.49%,which were quite high.All the compounds were predicted to be unable to penetrate the central nervous system due to their inability to cross the blood-brain barrier.Not all compounds analyzed were predicted to have mutagenic,hepatotoxic,or minnow toxicity effects.Conclusion:The extracts obtained from the aerial parts of O.orthophyllum have strong biological activity and contain compounds that are well-absorbed and do not have mutagenic,hepatotoxic,or minnow toxicity effects,suggesting that they can be used as natural medicinal and nutritional sources in the future.展开更多
文摘Pimpinella anisum,commonly known as anise,is generally used in both folk medicine and the culinary world.In traditional medicine,it is valued for its digestive,respiratory,and antispasmodic properties.This study aims to examine the volatile compounds and antibacterial effect of P.anisum essential oil(PAEO)as well as for the first time its genotoxicity employing both in vitro and computational approaches.Gas chromatography-mass spectrometry(GC-MS)analysis identified anethole as the principal compound,which comprises 92.47%of PAEO.PAEO was tested for its potential antibacterial properties against Bacillus subtilis ATCC 6633,Listeria innocua ATCC 33090,Staphylococcus aureus ATCC 29213,Klebsiella aerogenes ATCC 13048,and a clinical strain of Salmonella enterica serotype Typhi.PAEO displayed noteworthy antibacterial action toward all tested bacteria,especially Staphylococcus aureus,with an inhibition zone of 21.43±0.87 mm,as determined by the disc-diffusion test.Varied between 0.0625%and 2%v/v,while the MBC values ranged from 0.125%to 8%v/v,reflecting the strength of the tested EO.The MBC/MIC ratios indicated the bactericidal nature of PAEO.The results of molecular docking revealed strong binding interactions between key PAEO molecules and microbial target proteins.ADMET(Absorption,Distribution,Metabolism,Excretion,and Toxicity)analysis confirmed favorable pharmacokinetic properties,indicating its potential as a safe therapeutic agent.Additionally,genotoxicity was assessed using the comet assay,which demonstrated minimal genotoxic risk,affirming the oil’s safety.These results highlight the promising antimicrobial properties of PAEO and its possible use as an active agent in the pharmacy,food,and cosmetic sectors.
文摘Background:Pistacia integerrima,a cornerstone of traditional medicine,is renowned for its therapeutic applications against various health conditions,including cancer and hepatitis.This study investigates the pharmacological potential of bioactive compounds derived from Pistacia integerrima in inhibiting 5-lipoxygenase(5-LOX),a key enzyme implicated in inflammation and cancer progression.The current study aimed to evaluate the lipoxygenase inhibitory activity of bioactive compounds from Pistacia integerrima and assess their potential for therapeutic development in the context of inflammation and cancer treatment.Methods:Three major compounds-spinacetin(1),patuletin(2),and pistagremic acid(3)-were isolated from Pistacia integerrima and analyzed for their lipoxygenase inhibitory activity.Biochemical assays and molecular docking studies were performed to assess their effectiveness in inhibiting 5-LOX.Results:All three compounds demonstrated significant inhibition of lipoxygenase activity.Spinacetin(1)and patuletin(2)exhibited the most potent inhibitory effects,with IC_(50)values of 40.34μM and 45.04μM,respectively.Molecular docking studies revealed that patuletin(2)had the highest binding affinity(−7.717 kcal/mol)against 5-LOX,followed by spinacetin(1)with a binding affinity of−6.074 kcal/mol.In-depth in silico analysis highlighted the drug-likeness of spinacetin(1)and its favorable toxicological profile,suggesting its suitability for therapeutic development.Conclusion:The study demonstrates that compounds from Pistacia integerrima,particularly spinacetin and patuletin,have significant lipoxygenase inhibitory activity,with spinacetin showing promise as a lead candidate for lipoxygenase-targeted therapies.The findings reinforce the therapeutic relevance of Pistacia integerrima and suggest that its bioactive compounds may serve as safer,plant-based alternatives to conventional anti-inflammatory and anticancer treatments.
文摘Background:Epidemiological studies have confirmed that longer exposure to insecticides like cypermethrin(CYP)significantly increases the risk of male reproductive toxicity.Crocus sativus L.has been recognized due to its therapeutic properties,but its exact role and molecular mechanisms in treatment of reproductive dysfunction remain unclear.Methods:During this study,36 rats were randomly divided into six groups(n=6):control,CYP-induced(60 mg/kg),standard(leuprolide 3 mg/kg)and three treatment groups receiving aqueous,ethanolic,and oil extracts(50 mg/kg or 20 mL/kg)for post-toxicity induction.Results:The finding represented that exposure of CYP significantly increased oxidative stress,disrupted testicular architecture,and markedly reduced testosterone levels(P<0.05).Importantly,Crocus sativus L.treatment alleviated these changes by increasing the expression of Nrf2(nuclear factor erythroid 2-related factor 2),restoring the activity of antioxidant enzymes,and enhancing testicular histomorphology.Surprisingly,molecular docking established a high binding affinity of Crocus sativus L.phytoconstituents such as gallic acid,cinnamic acid and quercetin to the Nrf2-Keap1 complex.It is worth noting that,Crocus sativus L.exhibited a high level of protection against reproductive toxicity caused by CYP in male rats,which was mediated by the activation of Nrf2 pathway,reduction of oxidative damage,and favorable ADMET characteristics.Conclusion:Notably,this research provides a more valid,safe,and effective method of developing new drugs for reproductive disorders,however,further investigation is needed to support the research findings and implement it in clinical practice.
文摘目前,抗胰腺癌候选药物化合物在药物研发中面临时间和成本等诸多挑战。因此,本文提出一种融合Lasso回归与BP神经网络模型的方法,用于筛选和优化ERα靶向化合物。首先,使用Lasso回归筛选出与生物活性(pIC50)相关的重要分子描述符,并通过神经网络进行ADMET分类预测。实验结果表明,该方法能够有效提高药物活性和安全性的预测精度。从Lasso回归中筛选出的前20个重要特征对药物活性有显著影响,构建的随机森林回归模型在测试集上的准确率达到89%。并且筛选的特征在BP神经网络中ADMET分类任务中也表现良好,其中CYP3A4任务的准确率为91%。该方法为ERα拮抗剂的筛选和优化提供了可借鉴的思路。Currently, anti-breast cancer drug candidate compounds are facing many heavy challenges in drug discovery such as time and cost. Therefore, in this paper, we propose an approach that integrates Lasso regression and BP neural network models for screening and optimizing ERα-targeting compounds. First, important molecular descriptors related to biological activity (pIC50) were screened using Lasso regression and predicted by neural network for ADMET classification. The experimental results showed that this method can effectively improve the prediction accuracy of drug activity and safety. The top 20 important features screened from Lasso regression had a significant effect on drug activity, and the accuracy of the constructed random forest regression model reached 89% on the test set. And the screened features also performed well in the ADMET classification task in BP neural network, with an accuracy of 91% in the CYP3A4 task. This method provides a referable idea for the screening and optimization of ERα antagonists.
文摘The synthesis of new 4-imino-4H-chromeno[2,3-d]pyrimidin-3(5H)-amine in four steps including one step under microwave dielectric heating is reported. The structural identity of the synthesized compounds was established according to their spectroscopic analysis, such as FT-IR, NMR and mass spectroscopy. These new compounds were tested for their antiproliferative activities on seven representative human tumoral cell lines (Huh7 D12, Caco2, MDA-MB231, MDA-MB468, HCT116, PC3 and MCF7) and also on fibroblasts. Among them, only the compounds 6c showed micromolar cytotoxic activity on tumor cell lines (1.8 50 50 > 25 μM). Finally, in silico ADMET studies ware performed to investigate the possibility of using of the identified compound 6c as potential anti-tumor compound.
文摘A novel series of 5-（（5-substituted-1H-1,2,4-triazol-3-yl）methyl）-4,5,6,7-tetrahydrothieno[3,2-c]pyr- idines 5（a-i） has been synthesized from thienopyridine hydrazide, substituted aromatic nitriles using 4- dimethylaminopyridine （DMAP） as a catalyst under microwave irradiation and evaluated for their in vitro antifungal activity. Compound 5g is found to be more potent against Candida albicans when compared with miconazole. Docking study of the newly synthesized compounds was performed, and results showed good binding mode in the active site of fungal enzyme P450 cytochrome lanosterol 14α- demethylase. ADMET properties of synthesized compounds were also analyzed and showed good drug like properties. The results of in vitro antifungal activity, docking study and ADMET prediction revealed that the synthesized compounds have potential antifungal activity and can be further optimized and developed as a lead compound.
基金Supported by the Postgraduate Research&Practice Innovation Program of Jiangsu Province(KYCX23_0082)
文摘Breast cancer is presently one of the most common malignancies worldwide,with a higher fatality rate.In this study,a quantitative structure-activity relationship(QSAR)model of compound biological activity and ADMET(Absorption,Distribution,Metabolism,Excretion,Toxicity)properties prediction model were performed using estrogen receptor alpha(ERα)antagonist information collected from compound samples.We first utilized grey relation analysis(GRA)in conjunction with the random forest(RF)algorithm to identify the top 20 molecular descriptor variables that have the greatest influence on biological activity,and then we used Spearman correlation analysis to identify 16 independent variables.Second,a QSAR model of the compound were developed based on BP neural network(BPNN),genetic algorithm optimized BP neural network(GA-BPNN),and support vector regression(SVR).The BPNN,the SVR,and the logistic regression(LR)models were then used to identify and predict the ADMET properties of substances,with the prediction impacts of each model compared and assessed.The results reveal that a SVR model was used in QSAR quantitative prediction,and in the classification prediction of ADMET properties:the SVR model predicts the Caco-2 and hERG(human Ether-a-go-go Related Gene)properties,the LR model predicts the cytochrome P450 enzyme 3A4 subtype(CYP3A4)and Micronucleus(MN)properties,and the BPNN model predicts the Human Oral Bioavailability(HOB)properties.Finally,information entropy theory is used to validate the rationality of variable screening,and sensitivity analysis of the model demonstrates that the constructed model has high accuracy and stability,which can be used as a reference for screening probable active compounds and drug discovery.
基金financially supported by the National Natural Science Foundation of China(No.21364005)Startup Foundation for Outstanding Young Scientists of Inner Mongolia University(Z20080213No.115110)
文摘Herein we reported that ferrocene-containing polymers could be synthesized via acyclic diene metathesis （ADMET） polymerization of ferrocene-containing bis-styryl monomers. The all-trans-configured vinylene bonds of stilbene segment were proven by means of ^13C-NMR, ^1H-NMR, MALDI-TOF mass spectrometry and FTIR. Poly（1） showed maxima for absorption at 320 nm and emission at 430 nm which are structurally very similar to trans-stilbene, but 24 and 16 nm red shifted respectively. CIE chromaticity diagram shows that emission color could be adjusted by controlling the molecular weight. The polymer showed excellent solubility in common organic solvents and good thermal stability evidenced by TGA and DSC. The results of CV suggested the polymer possessed noninteracting metal centers which was confirmed by a reversible one-electron redox wave observed for the polymer.
文摘Background:The bulbs and aerial parts of Ornithogalum are used in Turkey both as food and to treat various ailments,and some of its medical applications are well known.However,the biological activities of Ornithogalum orthophyllum have not yet been investigated.The objective of this study was to examine the antioxidant,urease and cholinesterase enzyme inhibition,and cytotoxic activities of different extracts obtained from the bulb and aerial parts of the O.orthophyllum plant.In addition,the absorption,distribution,metabolism,excretion,and toxicity properties of some phenolic compounds in plants were examined in silico.Methods:The antioxidant activity of the extracts obtained from the aerial parts of O.orthophyllum was investigated using the 2,2-diphenyl-1-picrylhydrazyl,2,2-azinobis(3-ethylbenzothiazoline-6-sulphonic acid),ferric reducing antioxidant power,and cupric reducing antioxidant capacity methods.Urease and cholinesterase enzyme inhibition were determined by using the indophenol and Ellman methods,respectively.The cytotoxic activity of the extracts was measured using a test based on the luminometric readings of the adenosine triphosphate levels of the cells.pkCSM,a free online web server(http://structure.bioc.cam.ac.uk/pkcsm)was used to predict the properties of the compounds analyzed.Results:The methanol extract of the aerial parts of O.orthophyllum was observed to have strong antioxidant and acetylcholinesterase enzyme inhibition potential.The petroleum ether extract of the aerial parts showed the highest anti-urease activity.The chloroform extract of the aerial parts exhibited the highest cytotoxic effect against A431 human epidermoid carcinoma cells.The absorption percentages of protocatechuic acid,p-hydroxybenzoic acid,vanillic acid,and p-coumaric acid compounds from the small intestine were between 71.17%and 93.49%,which were quite high.All the compounds were predicted to be unable to penetrate the central nervous system due to their inability to cross the blood-brain barrier.Not all compounds analyzed were predicted to have mutagenic,hepatotoxic,or minnow toxicity effects.Conclusion:The extracts obtained from the aerial parts of O.orthophyllum have strong biological activity and contain compounds that are well-absorbed and do not have mutagenic,hepatotoxic,or minnow toxicity effects,suggesting that they can be used as natural medicinal and nutritional sources in the future.
