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Comparative studies on the binding site of anesthetics to GABA a receptors using in silico docking methods

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BIOCELL 2023年第7期47卷 1661-1673页

作者： SEUNGHYUN AHN JUNG-YEON LEE JIHA SUNG HYUN JOO KIM SEYEON PARK Department of Applied Chemistry Dongduk Women’s UniversitySeoul02748Korea Division of Applied Chemistry and Cosmetic Science Dongduk Women’s UniversitySeoul02748Korea Department of Anesthesiology and Pain Medicine Anesthesia and Pain Research InstituteYonsei University College of MedicineSeoul03722Korea

Although the GABAA receptor(GABAAR)has been proposed as the main action site for sevoflurane,isoflurane,halothane,enflurane,propofol,and benzodiazepines(BZDs),binding of these anesthetics with high-resolution structures of the GABAAR have been rarely examined by comparative docking analyses.Moreover,various combinations of ligands on more GABAARs with various subtypes need to be analyzed to understand the elaborate action mechanism of GABAARs better because some GABAA ligands showed specificity toward the distinct subtypes of the GABAAR.Methods:We performed in silico docking analysis to compare the binding modes of sevoflurane,isoflurane,halothane,enflurane,propofol,and BZDs to the GABAAR based on one of the most recently provided 3D structures.We performed the docking analysis and the affinity-based ranking of the binding sites.Results:Our docking studies revealed that isoflurane,halothane,and enflurane docked in an extracellular domain(ECD)on GABAARs,in contrast to sevoflurane.Conclusion:Our results supported a multi-site mechanism for the allosteric modulation of propofol.Propofol was bound to the pore or favored various subsites in the transmembrane domain(TMD).Our result confirmed that different chemically related BZD ligands interact via distinct binding modes rather than by using a common binding mode,as previously suggested.

关键词： GABAAR In silico docking Multi-binding site anesthetics

Adjuvants to local anesthetics: Current understanding and future trends

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World Journal of Clinical Cases 2017年第8期5卷 307-323页

作者： Amlan Swain Deb Sanjay Nag Seelora Sahu Devi Prasad Samaddar Department of Anaesthesia and Critical Care Tata Main Hospital

Although beneficial in acute and chronic pain management, the use of local anaesthetics is limited by itsduration of action and the dose dependent adverse effects on the cardiac and central nervous system. Adjuvants or additives are often used with local anaesthetics for its synergistic effect by prolonging the duration of sensory-motor block and limiting the cumulative dose requirement of local anaesthetics. The armamentarium of local anesthetic adjuvants have evolved over time from classical opioids to a wide array of drugs spanning several groups and varying mechanisms of action. A large array of opioids ranging from morphine, fentanyl and sufentanyl to hydromorphone, buprenorphine and tramadol has been used with varying success. However, their use has been limited by their adverse effect like respiratory depression, nausea, vomiting and pruritus, especially with its neuraxial use. Epinephrine potentiates the local anesthetics by its antinociceptive properties mediated by alpha-2 adrenoreceptor activation along with its vasoconstrictive properties limiting the systemic absorption of local anesthetics. Alpha 2 adrenoreceptor antagonists like clonidine and dexmedetomidine are one of the most widely used class of local anesthetic adjuvants. Other drugs like steroids(dexamethasone), anti-inflammatory agents(parecoxib and lornoxicam), midazolam, ketamine, magnesium sulfate and neostigmine have also been used with mixed success. The concern regarding the safety profile of these adjuvants is due to its potential neurotoxicity and neurological complications which necessitate further research in this direction. Current research is directed towards a search for agents and techniques which would prolong local anaesthetic action without its deleterious effects. This includes novel approaches like use of charged molecules to produce local anaesthetic action(tonicaine and n butyl tetracaine), new age delivery mechanisms for prolonged bioavailability(liposomal, microspheres and cyclodextrin systems) and further studies with

关键词： Local anesthetics Adjuvants Neurotoxicity Opioids Ketamine Midazolam Alpha-2 adrenoreceptor antagonists

Current status of nitrous oxide use in pediatric patients

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World Journal of Clinical Pediatrics 2022年第2期11卷 93-104页

作者： Nishkarsh Gupta Anju Gupta R M Vishnu Narayanan Department of Onco-Anesthesiology and Palliative Medicine AIIMSNew Delhi 110029DelhiIndia Department of Anesthesiology Pain Medicine and Critical CareAIIMSNew Delhi 110029DelhiIndia

Nitrous oxide is one of the most commonly used inhalational anesthetic agents used in practice.It is a cost-effective,pleasant,safe,and versatile anesthetic agent with many desirable properties like good quality analgesia,decreased awareness,accelerated induction and recovery from anesthesia,and reduced utilization of other expensive inhalational agents with potential cost savings.The use of nitrous oxide has been questioned by a lot of studies and case reports perceiving its adverse systemic,hematological,immune,and neurologic adverse effects.However,the literature in the recent past has tried to resolve the controversies related to its use.The concerns over an increase in cardiovascular complications and mortality following nitrous oxide use have been negated by recent data.However,its use in certain vulnerable populations like children with cobalamin and folate deficiency or defects in their metabolic pathways remains a cause of concern for its toxic effects.In this narrative review,we aim to discuss the pharmacological properties of nitrous oxide,the potential advantages and drawbacks of the use of nitrous oxide in children,address the neurodevelopmental and other systemic effects,and throw light on the evidence regarding the safety of nitrous oxide use and its current role in pediatric procedural sedation and anesthesia practice.The literature related to its use in the pediatric population for painful procedures and surgeries has been summarized.

关键词： Child Nitrous oxide Vitamin B12 Vulnerable populations Anesthesiology anesthetics Folic acid Metabolic networks and pathways

Analysis of the Effect of anesthetics Comprising of Remifentanil Combined with Propofol During Thyroidectomy

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Proceedings of Anticancer Research 2019年第5期3卷 7-9页

作者： Qikai Liao Chongqing Eleventh People's Hospital Chongqing 400000China

Objective:To analyze the anesthetic effect of remifentanil combined with propofol during thyroidectomy.Methods:A total of 70 patients who underwent thyroidectomy during November 2018 to November 2019 in Chongqing Eleventh People’s Hospital were selected and recruited.These patients were divided into control group and observation group by random number table method.Each group consisted of 35 patients.The patients in the control group was given intravenous anesthesia comprising of propofol combined with intermittent fentanyl anesthesia,whereas the patients in the observation group was given intravenous anesthesia comprising of remifentanil combined with propofol.Results:The heart rate and mean arterial pressure of the observation group after anesthesia for 30 minutes were lower than those of the control group,and the differences were statistically significant(P<0.05).The total incidence of adverse reactions in the observation group was lower than that of the control group,and the differences were statistically significant(P<0.05).Conclusion:Remifentanil combined with propofol is effective in thyroidectomy.This combination can reduce the risk of adverse reactions and maintain stable hemodynamic parameters.

关键词： Thyroidectomy Remifentanil Propofol Effect of anesthetics

Why Labor Epidural Causes Fever and Why Lidocaine Burns on Injection? Role of TRPV 1 Receptor in Hyperthermia: Possible Explanation of Mechanism of Hyperthermia during Labor Epidural and Burning Sensation on Injection of Local anesthetics

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Open Journal of Anesthesiology 2012年第4期2卷 134-137页

作者： I. Kozlov Anesthesia Department Wyckoff Heights Medical Center Brooklyn NY USA

The mechanisms of epidural-associated fever remain incompletely understood [1-3]. We propose that action of local anesthetic on TPRV1. The transient receptor potential cation channel subfamily V member 1 (TRPV1), also known as the capsaicin receptor and the vanilloid receptor can explain this effect and explain mechanism of burning sensation on local anesthetic injected subcutaneously or intramuscular. Role of TRPV1 receptor was not discussed previously in Obstetric Anesthesia literature. Based on available data, we propose that Local anesthetics work as agonist/antagonist on TPRV1 receptors. Antagonist action may cause hyperthermia through modifying thermoregulation [4], agonist action may cause hyperthermia thru release of IL-6 and other mediators of inflammation [5-10]. Agonist action may explain burning sensation on injection of Local anesthetics. Burning sensation can be diminished by increasing pH of Local Anesthetic solution, because vanillin receptors are stimulated by acidification through lower pH [11,12].

关键词： Labor Epidural Hyperthermia Fever Vanilloid Receptor TPRV 1 Lidocaine Local anesthetics Neurogenic Inflammation

Influence of three different anesthesia protocols on aged rat brain:a resting-state functional magnetic resonance imaging study

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Chinese Medical Journal 2021年第3期134卷 344-352页

作者： Yang Liu Hui-Qun Fu Yan Wu Zun-Shu Du Bo-Ran Li Xin Gao Guan-Wen Lin Shu-Yi Yang Tian-Long Wang Department of Anesthesiology Xuanwu HospitalCapital Medical UniversityBeijing 100053China Department of Anatomy Capital Medical UniversityBeijing 100069China

Background:Resting-state functional magnetic resonance imaging(rs-fMRI)is a promising method for the study of brain function.Typically,rs-fMRI is performed on anesthetized animals.Although different functional connectivity(FC)in various anesthetics on whole brain have been studied,few studies have focused on different FC in the aged brain.Here,we measured FC under three commonly used anesthesia methods and analyzed data to determine if the FC in whole brain analysis were similar among groups.Methods:Twenty-four male aged Wistar rats were randomly divided into three groups(n=8 in each group).Anesthesia was performed under either isoflurane(ISO),combined ISO+dexmedetomidine(DEX)orα-chloralose(AC)according to the groups.Data of rs-fMRI was analyzed by FC in a voxel-wise way.Differences in the FC maps between the groups were analyzed by one-way analysis of variance andpost hoc two-samplet tests.Results:Compared with ISO+DEX anesthesia,ISO anesthesia caused increased FC in posterior brain and decreased FC in the middle brain of the aged rat.AC anesthesia caused global suppression as no increase in FC was observed.Conclusion:ISO could be used as a substitute for ISO+DEX in rat default mode network studies if the left temporal association cortex is not considered important.

关键词： anesthetics Aged Rat Functional connectivity Magnetic resonance imaging

Effect of sevoflurane preconditioning on astrocytic dynamics and neural network formation after cerebral ischemia and reperfusion in rats

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Neural Regeneration Research 2019年第2期14卷 265-271页

作者： Qiong Yu Li Li Wei-Min Liang Department of Anesthesiology Huashan Hospital Fudan University

Astrocytes, the major component of blood-brain barriers, have presented paradoxical profiles after cerebral ischemia and reperfusion in vivo and in vitro. Our previous study showed that sevoflurane preconditioning improved the integrity of blood-brain barriers after ischemia and reperfusion injury in rats. This led us to investigate the effects of sevoflurane preconditioning on the astrocytic dynamics in ischemia and reperfusion rats, in order to explore astrocytic cell-based mechanisms of sevoflurane preconditioning. In the present study, 2,3,5-triphenyltetrazolium chloride staining and Garcia behavioral scores were utilized to evaluate cerebral infarction and neurological outcome from day 1 to day 3 after transient middle cerebral artery occlusion surgery. Using immunofluorescent staining, we found that sevoflurane preconditioning substantially promoted the astrocytic activation and migration from the penumbra to the infarct with microglial activation from day 3 after middle cerebral artery occlusion. The formation of astrocytic scaffolds facilitated neuroblasts migrating from the subventricular zone to the lesion sites on day 14 after injury. Neural networks increased in the infarct of sevoflurane preconditioned rats, consistent with decreased infarct volume and improved neurological scores after ischemia and reperfusion injury. These findings demonstrate that sevoflurane preconditioning confers neuroprotection, not only by accelerating astrocytic spatial and temporal dynamics, but also providing astrocytic scaffolds for neuroblasts migration to ischemic regions, which facilitates neural reconstruction after brain ischemia.

关键词： nerve regeneration sevoflurane ischemia and reperfusion neuroprotection astrocytes dynamics neuroblast glial scar neural network stroke inhalational anesthetics neural regeneration

Ketamine induces tau hyperphosphorylation at serine 404 in the hippocampus of neonatal rats

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Neural Regeneration Research 2013年第17期8卷 1590-1596页

作者： Haiyan Jin Zhiyong Hu Mengjie Dong Yidong Wu Zhirui Zhu Lili Xu Department of Anesthesiology The Children's Hospital School of Medicine Key Laboratory of Reproductive Genetics Ministry of Education Zhejiang University PET Center The First Affiliated Hospital School of Medicine Zhejiang University Department of Central Laboratory The Children's Hospital School of Medicine Key Laboratory of Reproductive Genetics Ministry of Education Zhejiang University Department of Anesthesiology The Second Affiliated Hospital of Zhejiang Chinese Medical University

Male Wistar 7-day-old rats were injected with 40 mg/kg ketamine intraperitoneally, followed by three additional injections of 20 mg/kg ketamine each upon restoration of the righting reflex. Neonatal rats injected with equivalent volumes of saline served as controls. Hippocampal samples were collected at 1,7 or 14 days following administration. Electron microscopy showed that neuronal structure changed noticeably following ketamine treatment. Specifically, microtubular structure became irregular and disorganized. Quantitative real time-PCR revealed that phosphorylated tau mRNA was upregulated after ketamine. Western blot analysis demonstrated that phosphorylated tau levels at serine 396 initially decreased at 1 day after ketamine injection, and then gradually returned to control values. At 14 days after injection, levels of phosphorylated tau were higher in the ketamine group than in the control group. Tau protein phosphorylated at serine 404 significantly increased after ketamine injection and then gradually decreased with time. However, the levels of tau protein at serine 404 were significantly greater in the ketamine group than in the control group until 14 days. The present results indicate that ketamine induces an increase of phosphorylated tau mRNA and excessive phosphorylation of tau protein at serine 404, causing disruption of microtubules in the neonatal rat hippocampus and potentially resulting in damage to hippocampal neurons.

关键词： neural regeneration tau protein ketamine phosophorylation neonatal rats hippocampus neurons anesthetics cognition grants-supported paper neuroregeneration

Effect of clonidine on the cutaneous silent period during spinal anesthesia

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World Journal of Clinical Cases 2018年第16期6卷 1136-1145页

作者： Sandra Graf Zupcic Miroslav Zupcic Viktor Duzel Tatjana imurina Milan Miloevi Silvio Basic Vladimira Vuletic Leonardo Kapural Clinic of Neurology Clinical Hospital Centre Rijeka Faculty of Medicine J.J.Strossmayer University Clinic of Anesthesiology and Intensive Care Medicine Clinical Hospital Centre Rijeka Faculty of Medicine University of Rijeka Department of Anaesthesia Barking Havering and Redbridge University Hospitals NHS Trust Department of Health Studies University of Zadar Department of Anesthesiology and Intensive Care Medicine General Hospital Zadar University of Zagreb School of Medicine Andrija Stampar School of Public Health WHO Collaborative Centre for Occupational Health Department of Neurology Clinical Hospital Dubrava Center for Clinical Research Winston Salem

AIM To investigate the effect of clonidine on the cutaneous silent period(CSP) during spinal anesthesia. METHODS A total of 67 adult patients were included in this randomized, prospective, single-center, double-blind trial. They did not have neurological disorders and were scheduled for inguinal hernia repair surgery. This trial was registered on ClinicalTrials.gov(NTC03121261). The patients were randomized into two groups with regards to the intrathecally administered solution:(1) 15 mg of 0.5% levobupivacaine with 50 μg of 0.015% clonidine, or(2) 15 mg of 0.5% levobupivacaine alone. There were 34 patients in the levobupivacaine-clonidine(LC) group and 33 patients in the levobupivacaine(L) group. CSP and its latency were measured four times: prior to the subarachnoid block(SAB), after motor block regression to the 0 level of the Bromage scale, with ongoing sensory blockade, and both 6 and 24 h after SAB.RESULTS Only data from 30 patients in each group were analyzed. There were no significant differences between the groups investigated preoperatively and after 24 h. The CSP of the L group at the time point when the Bromage scale was 0 was 44.8 ± 8.1 ms, while in the LC group it measured 40.2 ± 3.8 ms(P = 0.007). The latency in the L group at the time point when the Bromage scale was 0 was 130.3 ± 10.2 ms, and in the LC group it was 144.7 ± 8.3 ms(P < 0.001). The CSP of the L group after 6 h was 59.6 ± 9.8 ms, while in the LC group it was 44.5 ± 5.0 ms(P < 0.001). The latency in the L group after 6 h was 110.4 ± 10.6 ms, while in LC group it was 132.3 ± 9.7 ms(P < 0.001).CONCLUSION Intrathecal addition of clonidine to levobupivacaine for SAB in comparison with levobupivacaine alone resultsin a diminished inhibitory tonus and shortened CSP.

关键词： Clonidine Local anesthetics Nerve fibers Spinal anesthesia Reflex