Chemical reactions,which transform one set of substances to another,drive research in chemistry and biology.Recently,computer-aided chemical reaction prediction has spurred rapidly growing interest,and various deep le...Chemical reactions,which transform one set of substances to another,drive research in chemistry and biology.Recently,computer-aided chemical reaction prediction has spurred rapidly growing interest,and various deep learning-based algorithms have been proposed.However,current efforts primarily focus on developing models that support specific applications,with less emphasis on building unified frameworks that predict chemical reactions.Here,we developed Bidirectional Chemical Intelligent Net(Bi CINet),a prediction framework based on Bidirectional and Auto-Regressive Transformers(BARTs),for predicting chemical reactions in various tasks,including the bidirectional prediction of organic synthesis and enzyme-mediated chemical reactions.This versatile framework was trained using general chemical reactions and achieved top-1 forward and backward accuracies of 80.7%and 48.6%,respectively,for the public benchmark dataset USPTO_50K.By multitask transfer learning and integrating various task prompts into the model,Bi CINet enables retrosynthetic planning and metabolic prediction for small molecules,as well as retrosynthetic analysis and enzyme-catalyzed product prediction for natural products.These results demonstrate the superiority of our multifunctional framework for comprehensively understanding chemical reactions.展开更多
Nutraceuticals and natural products are increasingly popular for their therapeutic potential and long-standing role in traditional medicine.Phoenix dactylifera,or the date palm,is recognized for its nutritional and me...Nutraceuticals and natural products are increasingly popular for their therapeutic potential and long-standing role in traditional medicine.Phoenix dactylifera,or the date palm,is recognized for its nutritional and medici-nal benefits and is gaining attention for its potential in neuropharmacological applications.The date palm’s neuroprotective potential is linked to its high phenolic content,which supports central nervous system(CNS)health and possibly prevents neurodegenerative diseases.Date palm extracts modulate neurotransmitters like acetylcholine,dopamine,and GABA,enhancing memory,cognitive function,and pain relief.Additionally,the plant exhibits aphrodisiac properties and may reduce anxiety,shorten labor,and ease labor pain during preg-nancy.Date palm phenolics combat oxidative stress and inhibit key inflammatory pathways by reducing pro-inflammatory cytokines like NF-κB,TNF-α,and IL-1β.It also suppresses the synthesis of eicosanoids,cyclooxygenase-2(COX-2),and nitric oxide synthase(NOS),all involved in inflammation.However,challenges such as poor bioavailability,enzymatic degradation,and limited blood-brain barrier(BBB)permeability hinder their therapeutic potential.Advanced encapsulation technologies,including liposomes,nanoemulsions,and polymeric micelles,offer effective solutions by protecting phenolics,enhancing bioavailability,and enabling targeted delivery to the brain,amplifying their efficacy.The phenolic content of date palms varies across cul-tivars,influencing their therapeutic properties and highlighting the importance of cultivar-specific profiling for targeted applications.This review explores the neuropharmacological effects of Phoenix dactylifera,emphasizing its phenolic compounds’therapeutic potential and the role of encapsulation technologies in overcoming key bioavailability and delivery challenges for CNS health management.展开更多
The current research investigates thymol,a compound known for its antioxidant,antimicrobial,antifungal,antidiabetic,and analgesic properties,to assess its potential to protect the liver and determine how it might miti...The current research investigates thymol,a compound known for its antioxidant,antimicrobial,antifungal,antidiabetic,and analgesic properties,to assess its potential to protect the liver and determine how it might mitigate liver damage induced by paracetamol.For this study,the experimental animals were divided into five different groups,including a vehicle control group,a negative control group with paracetamol-induced liver damage,a positive control group treated with silymarin,and two groups treated with thymol in addition to paracetamol exposure.Liver function tests,histopathological analysis,and assessment of the activities of antioxidant enzymes were performed to assess the hepatoprotective effects of thymol treatment.Results revealed that treatment with thymol significantly restored the liver function markers to their normal values,including serum enzyme levels and lipid profiles,in paracetamol-induced liver damage.The histopathological examination demonstrated enhanced structural integrity of hepatocytes,decreased instances of necrotic cell death,and reduced infiltrated inflammatory cells in the groups treated with thymol.Furthermore,thymol treatment effectively increased superoxide dismutase(SOD),catalase(CAT),and glutathione(GSH)quantities in liver tissues.Overall,these results suggest that thymol has significant protective effects against paracetamol-induced liver toxicity through multiple mechanisms,including restoration of liver function,attenuation of oxidative stress,and preservation of hepatocyte integrity.展开更多
基金financially supported by the National Natural Science Foundation of China(NSFC,No.82073692)CAMS Innovation Fund for Medical Sciences(CIFMS,No.2021-I2M-1-028)。
文摘Chemical reactions,which transform one set of substances to another,drive research in chemistry and biology.Recently,computer-aided chemical reaction prediction has spurred rapidly growing interest,and various deep learning-based algorithms have been proposed.However,current efforts primarily focus on developing models that support specific applications,with less emphasis on building unified frameworks that predict chemical reactions.Here,we developed Bidirectional Chemical Intelligent Net(Bi CINet),a prediction framework based on Bidirectional and Auto-Regressive Transformers(BARTs),for predicting chemical reactions in various tasks,including the bidirectional prediction of organic synthesis and enzyme-mediated chemical reactions.This versatile framework was trained using general chemical reactions and achieved top-1 forward and backward accuracies of 80.7%and 48.6%,respectively,for the public benchmark dataset USPTO_50K.By multitask transfer learning and integrating various task prompts into the model,Bi CINet enables retrosynthetic planning and metabolic prediction for small molecules,as well as retrosynthetic analysis and enzyme-catalyzed product prediction for natural products.These results demonstrate the superiority of our multifunctional framework for comprehensively understanding chemical reactions.
文摘Nutraceuticals and natural products are increasingly popular for their therapeutic potential and long-standing role in traditional medicine.Phoenix dactylifera,or the date palm,is recognized for its nutritional and medici-nal benefits and is gaining attention for its potential in neuropharmacological applications.The date palm’s neuroprotective potential is linked to its high phenolic content,which supports central nervous system(CNS)health and possibly prevents neurodegenerative diseases.Date palm extracts modulate neurotransmitters like acetylcholine,dopamine,and GABA,enhancing memory,cognitive function,and pain relief.Additionally,the plant exhibits aphrodisiac properties and may reduce anxiety,shorten labor,and ease labor pain during preg-nancy.Date palm phenolics combat oxidative stress and inhibit key inflammatory pathways by reducing pro-inflammatory cytokines like NF-κB,TNF-α,and IL-1β.It also suppresses the synthesis of eicosanoids,cyclooxygenase-2(COX-2),and nitric oxide synthase(NOS),all involved in inflammation.However,challenges such as poor bioavailability,enzymatic degradation,and limited blood-brain barrier(BBB)permeability hinder their therapeutic potential.Advanced encapsulation technologies,including liposomes,nanoemulsions,and polymeric micelles,offer effective solutions by protecting phenolics,enhancing bioavailability,and enabling targeted delivery to the brain,amplifying their efficacy.The phenolic content of date palms varies across cul-tivars,influencing their therapeutic properties and highlighting the importance of cultivar-specific profiling for targeted applications.This review explores the neuropharmacological effects of Phoenix dactylifera,emphasizing its phenolic compounds’therapeutic potential and the role of encapsulation technologies in overcoming key bioavailability and delivery challenges for CNS health management.
文摘The current research investigates thymol,a compound known for its antioxidant,antimicrobial,antifungal,antidiabetic,and analgesic properties,to assess its potential to protect the liver and determine how it might mitigate liver damage induced by paracetamol.For this study,the experimental animals were divided into five different groups,including a vehicle control group,a negative control group with paracetamol-induced liver damage,a positive control group treated with silymarin,and two groups treated with thymol in addition to paracetamol exposure.Liver function tests,histopathological analysis,and assessment of the activities of antioxidant enzymes were performed to assess the hepatoprotective effects of thymol treatment.Results revealed that treatment with thymol significantly restored the liver function markers to their normal values,including serum enzyme levels and lipid profiles,in paracetamol-induced liver damage.The histopathological examination demonstrated enhanced structural integrity of hepatocytes,decreased instances of necrotic cell death,and reduced infiltrated inflammatory cells in the groups treated with thymol.Furthermore,thymol treatment effectively increased superoxide dismutase(SOD),catalase(CAT),and glutathione(GSH)quantities in liver tissues.Overall,these results suggest that thymol has significant protective effects against paracetamol-induced liver toxicity through multiple mechanisms,including restoration of liver function,attenuation of oxidative stress,and preservation of hepatocyte integrity.
