Category: piperidines

Enzymes are biological catalysts that produce large increases in reaction rates and tend to be specific for certain reactants and products. 143900-44-1, Name is (S)-tert-Butyl 3-hydroxypiperidine-1-carboxylate, molecular formula is C10H19NO3, belongs to piperidines compound. In a document, author is Ortiz, Cindy Juliet Cristancho, introduce the new discover, Recommanded Product: 143900-44-1.

Cinnamoyl-N-Acylhydrazone-Donepezil Hybrids: Synthesis and Evaluation of Novel Multifunctional Ligands Against Neurodegenerative Diseases

A new series of ten multifunctional Cinnamoyl-N-acylhydrazone-donepezil hybrids was synthesized and evaluated as multifunctional ligands against neurodegenerative diseases. The molecular hybridization approach was based on the combination of 1-benzyl-4-piperidine fragment from the anti-Alzheimer AChE inhibitor donepezil (1) and the cinnamoyl subunit from curcumin (2), a natural product with remarkable antioxidant, neuroprotective and anti-inflammatory properties, using a N-acylhydrazone fragment as a spacer subunit. Compounds 4a and 4d showed moderate inhibitory activity towards AChE with IC50 values of 13.04 and 9.1 mu M, respectively. In addition, compound 4a and 4d showed a similar predicted binding mode to that observed for donepezil in the molecular docking studies. On the other hand, compounds 4a and 4c exhibited significant radical scavenging activity, showing the best effects on the DPPH test and also exhibited a significant protective neuronal cell viability exposed to t-BuOOH and against 6-OHDA insult to prevent the oxidative stress in Parkinson’s disease. Similarly, compound 4c was capable to prevent the ROS formation, with indirect antioxidant activity increasing intracellular GSH levels and the ability to counteract the neurotoxicity induced by both OA beta 1-42 and 3-NP. In addition, ADMET in silico prediction indicated that both compounds 4a and 4c did not show relevant toxic effects. Due to their above-mentioned biological properties, compounds 4a and 4c could be explored as lead compounds in search of more effective and low toxic small molecules with multiple neuroprotective effects for neurodegenerative diseases.

Balanced chemical reaction does not necessarily reveal either the individual elementary reactions by which a reaction occurs or its rate law. In my other articles, you can also check out more blogs about 143900-44-1. Recommanded Product: 143900-44-1.

Reference:
Piperidine – Wikipedia,
,Piperidine | C5H11N – PubChem

 

Chemistry is the science of change. But why do chemical reactions take place? Why do chemicals react with each other? The answer is in thermodynamics and kinetics, Quality Control of Purine, 120-73-0, Name is Purine, SMILES is C12=NC=NC1=CNC=N2, belongs to piperidines compound. In a document, author is Kang, Dongwei, introduce the new discover.

Exploring the hydrophobic channel of NNIBP leads to the discovery of novel piperidine-substituted thiophene[3,2-d]pyrimidine derivatives as potent HIV-1 NNRTIs

In this report, a series of novel piperidine-substituted thiophene[3,2-d]pyrimidine derivatives were designed to explore the hydrophobic channel of the non-nucleoside reverse transcriptase inhibitors binding pocket (NNIBP) by incorporating an aromatic moiety to the left wing of the lead K-5a2. The newly synthesized compounds were evaluated for anti-HIV potency in MT-4 cells and inhibitory activity to HIV-1 reverse transcriptase (RT). Most of the synthesized compounds exhibited broad-spectrum activity toward wild-type and a wide range of HIV-1 strains carrying single non-nucleoside reverse transcriptase inhibitors (NNRTI)-resistant mutations. Especially, compound 26 exhibited the most potent activity against wild-type and a panel of single mutations (L100I, K103N, Y181C, Y188L and E138K) with an EC50 ranging from 6.02 to 23.9 nmol/L, which were comparable to those of etravirine (ETR). Moreover, the RT inhibition activity, preliminary structure-activity relationship and molecular docking were also investigated. Furthermore, 26 exhibited favorable pharmacokinetics (PK) profiles and with a bioavailability of 33.8%. Taken together, the results could provide valuable insights for further optimization and compound 26 holds great promise as a potential drug candidate for the treatment of HIV-1 infection. (C) 2020 Chinese Pharmaceutical Association and Institute of Materia Medica, Chinese Academy of Medical Sciences. Production and hosting by Elsevier B.V.

A reaction mechanism is the microscopic path by which reactants are transformed into products. Each step is an elementary reaction. In my other articles, you can also check out more blogs about 120-73-0. Quality Control of Purine.

Reference:
Piperidine – Wikipedia,
,Piperidine | C5H11N – PubChem

 

Electric Literature of 379270-35-6, Children learn through play, and they learn more than adults might expect. Science experiments are a great way to spark their curiosity, 379270-35-6, Name is Phenyl hydrogen ((((R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphonate, SMILES is C[C@@H](OCP(O)(OC1=CC=CC=C1)=O)CN2C=NC3=C(N)N=CN=C23, belongs to piperidines compound. In a article, author is Candy, Bridget, introduce new discover of the category.

Mu-opioid antagonists for opioid-induced bowel dysfunction in people with cancer and people receiving palliative care

Background Opioid-induced bowel dysfunction (OIBD) is characterised by constipation, incomplete evacuation, bloating, and gastric reflux. It is one of the major adverse events of treatment for pain in cancer and in palliative care, resulting in increased morbidity and reduced quality of life. This is an update of two Cochrane reviews. One was published in 2011, Issue 1 on laxatives and methylnaltrexone for the management of constipation in people receiving palliative care; this was updated in 2015 and excluded methylnaltrexone. The other was published in 2008, Issue 4 on mu-opioid antagonists (MOA) for OIBD. In this updated review, we only included trials on MOA (including methylnaltrexone) for OIBD in people with cancer and people receiving palliative care. Objectives To assess the effectiveness and safety of MOA for OIBD in people with cancer and people receiving palliative care. Search methods We searched the Cochrane Central Register of Controlled Trials, MEDLINE, Embase, CINAHL, andWeb of Science to August 2017. We also searched clinical trial registries and regulatory websites. We contacted manufacturers of MOA to identify further data. Selection criteria We included randomised controlled trials (RCTs) that assessed the effectiveness and safety of MOA for OIBD in people with cancer and people at a palliative stage irrespective of the type of terminal disease they experienced. Data collection and analysis Two review authors assessed risk of bias and extracted data. The appropriateness of combining data from the trials depended upon sufficient homogeneity across the trials. Our primary outcomes were laxation, impact on pain relief, and adverse events. Impact on pain relief was a primary outcome because a possible adverse effect of MOAs is a reduction in pain relief from opioids. We assessed the evidence on these outcomes using GRADE. Main results We identified four new trials for this update, bringing the total number included in this review to eight. In total, 1022 men and women with cancer irrespective of stage or at a palliative care stage of any disease were randomised across the trials. The MOAs evaluated were oral naldemedine and naloxone (alone or in combination with oxycodone), and subcutaneous methylnaltrexone. The trials compared with MOA with a placebo or with the active intervention administered at different doses or in combination with other drugs. The trial of naldemedine and the two of naloxone in combination with oxycodone were in people with cancer irrespective of disease stage. The trial on naloxone alone was in people with advanced cancer. The four trials on methylnaltrexone were undertaken in palliative care where most participants had cancer. All trials were vulnerable to biases; four were at a high risk as they involved a sample of fewer than 50 participants per arm. In the trial of naldemedine compared to placebo in 225 participants, thereweremore spontaneous laxations over the two-week treatment for the intervention group (risk ratio (RR) 1.93, 95% confidence intervals (CI) 1.36 to 2.74; moderate-quality evidence). In comparison with higher doses, lower doses resulted in fewer spontaneous laxations (0.1 mg versus 0.2 mg: RR 0.73, 95% CI 0.55 to 0.95; 0.1 mg versus 0.4 mg: RR 0.69, 95% CI 0.53 to 0.89; moderate-quality evidence). There was moderate-quality evidence that naldemedine had no effect on opiate withdrawal. There were five serious adverse events. All were in people taking naldemedine (low-quality evidence). There was an increase in the occurrence of other (non-serious) adverse events in the naldemedine groups (RR 1.36, 95% CI 1.04 to 1.79, moderate-quality evidence). The most common adverse event was diarrhoea. The trials on naloxone taken either on its own, or in combination with oxycodone (an opioid) compared to oxycodone only did not evaluate laxation response over the first two weeks of administration. There was very low-quality evidence that naloxone alone, and moderate-quality evidence that oxycodone/naloxone, had no effect on analgesia. There was low-quality evidence that oxycodone/ naloxone did not increase the risk of serious adverse events and moderate-quality evidence that it did not increase risk of adverse events. In combined analysis of two trials of 287 participants, we found methylnaltrexone compared to placebo induced more laxations within 24 hours (RR 2.77, 95% CI 1.91 to 4.04. I-2 = 0%; moderate-quality evidence). In combined analysis, we found methylnaltrexone induced more laxation responses over two weeks (RR 9.98, 95% CI 4.96 to 20.09. I-2 = 0%; moderate-quality evidence). The proportion of participants who had a rescue-free laxation response within 24 hours of the first dose was 59.1% in the methylnaltrexone arms and 19.1% in the placebo arm. There was moderate-quality evidence that the rate of opioid withdrawal was not affected. Methylnaltrexone did not increase the likelihood of a serious adverse event; there were fewer in the intervention arm (RR 0.59, 95% CI 0.38 to 0.93; I (2) = 0%; moderate-quality evidence). There was no difference in the proportion of participants experiencing an adverse event (RR 1.17, 95% CI 0.94 to 1.45; I (2) = 74%; low-quality evidence). Methylnaltrexone increased the likelihood of abdominal pain and flatulence. Two trials compared differing methylnaltrexone schedules of higher doses with lower doses. For early laxation, there was low-quality evidence of no clear difference between doses on analgesia and adverse events. Both trials measured laxation response within 24 hours of first dose (trial one: RR 0.82, 95% CI 0.41 to 1.66; trial two: RR 1.07, 95% CI 0.81 to 1.42). Authors’ conclusions In this update, the conclusions for naldemedine are new. There is moderate-quality evidence to suggest that, taken orally, naldemedine improves bowel function over two weeks in people with cancer and OIBD but increases the risk of adverse events. The conclusions on naloxone and methylnaltrexone have not changed. The trials on naloxone did not assess laxation at 24 hours or over two weeks. There is moderate-quality evidence that methylnaltrexone improves bowel function in people receiving palliative care in the short term and over two weeks, and low-quality evidence that it does not increase adverse events. There is a need for more trials including more evaluation of adverse events. None of the current trials evaluated effects in children.

Electric Literature of 379270-35-6, Each elementary reaction can be described in terms of its molecularity, the number of molecules that collide in that step. The slowest step in a reaction mechanism is the rate-determining step.you can also check out more blogs about 379270-35-6.

Reference:
Piperidine – Wikipedia,
,Piperidine | C5H11N – PubChem

 

Let¡¯s face it, organic chemistry can seem difficult to learn. Especially from a beginner¡¯s point of view. Like 124172-53-8, Name is N,N’-(Hexane-1,6-diyl)bis(N-(2,2,6,6-tetramethylpiperidin-4-yl)formamide). In a document, author is Kociecka, Paulina, introducing its new discovery. Quality Control of N,N’-(Hexane-1,6-diyl)bis(N-(2,2,6,6-tetramethylpiperidin-4-yl)formamide).

Unusual product formation in tungsten(0)-catalysed reactions of propargylic alcohols and secondary amines: Hydroamination and the construction of the tetrahydrofuran ring

In reactions of propargylic alcohols, RH(HO)CC CH (prop-2-yn-1-ol, meso-but-3-yn-2-ol), with secondary cyclic amines (piperidine, pyrrolidine, morpholine, 1-methylpiperazine, 4-methylpiperidine and meso-3,5-dimethylpiperidine), catalysed by cis-[W(CO)(4)(pip)(2)], previously unknown diamines containing the tetrahydrofuran ring were isolated in relatively good yield, up to 80%, identified by GC MS, and characterized by NMR spectroscopy. The new structures were studied by DFT: the H-1 and C-13 chemical shifts were calculated and compared with those observed experimentally.

I hope this article can help some friends in scientific research. I am very proud of our efforts over the past few months and hope to 124172-53-8 help many people in the next few years. Quality Control of N,N’-(Hexane-1,6-diyl)bis(N-(2,2,6,6-tetramethylpiperidin-4-yl)formamide).

Reference:
Piperidine – Wikipedia,
,Piperidine | C5H11N – PubChem

 

Chemistry, like all the natural sciences, begins with the direct observation of nature¡ª in this case, of matter.120013-39-0, Name is 5,6-Dimethoxy-2-(4-piperidinylmethyl)-1-indanone hydrochloride, SMILES is Cl.COC2=C(C=C1C(C(CC1=C2)CC3CCNCC3)=O)OC, belongs to piperidines compound. In a document, author is Sato, Shunsuke, introduce the new discover, Application In Synthesis of 5,6-Dimethoxy-2-(4-piperidinylmethyl)-1-indanone hydrochloride.

[Ir(tpy)(bpy)Cl] as a Photocatalyst for CO2 Reduction under Visible-Light Irradiation

Mononuclear iridium(III) terpyridine (tpy) 2,2-bipyridine (bpy) [Ir(tpy)(bpy)Cl](2+) photocatalysts (denoted [Ir(bpy)]) were developed for selective CO2 reduction to HCOOH under visible light. The CO2 reduction product could be changed dramatically by substituting a 2-phenylpyridine (ppy) ligand with bpy, with the mononuclear Ir ppy complex ([Ir(tpy)(ppy)Cl](+)) acting as a photocatalyst for selective CO2 reduction to CO. A mechanistic study showed a structural change in [Ir(bpy)] during the photocatalytic reaction. The [Ir(bpy)] complex was transformed into an iridium-hydride complex ([Ir(tpy)(bpy)H](2+)) during an early stage of the photocatalytic reaction. However, [Ir(tpy)(bpy)H](2+) did not function as a key intermediate in the photochemical CO2 reduction because an additional structural change occurred. The tpy ligand of the Ir complex was reduced to piperidine-2,6-di-2-pyridine ligand during the photocatalytic reaction, resulting in the production of [Ir(piperidine-2,6-di-2-pyridine)(bpy)H](2+), which was the actual photocatalyst for HCOOH production.

The proportionality constant is the rate constant for the particular unimolecular reaction. the reaction rate is directly proportional to the concentration of the reactant. I hope my blog about 120013-39-0 is helpful to your research. Application In Synthesis of 5,6-Dimethoxy-2-(4-piperidinylmethyl)-1-indanone hydrochloride.

Reference:
Piperidine – Wikipedia,
,Piperidine | C5H11N – PubChem

 

Chemistry is traditionally divided into organic and inorganic chemistry. The former is the study of compounds containing at least one carbon-hydrogen bonds. 38092-89-6, Name is 8-Chloroazatadine, molecular formula is C20H21ClN2, belongs to piperidines compound, is a common compound. In a patnet, author is Al-Janabi, Ahmed S. M., once mentioned the new application about 38092-89-6, COA of Formula: C20H21ClN2.

Antimicrobial, computational, and molecular docking studies of Zn (II) and Pd (II) complexes derived from piperidine dithiocarbamate

Mixed ligand complexes of Zn (II) and Pd (II) have been prepared from piperidine dithiocarbamate (PipDT) and amine ligand {2,2 ‘-bipyridine (Bipy), 1,10-phenanthroline (Phen), and 3-aminopyridine (3Apy)} to afford complexes of the type [M(kappa(1)-PipDT)(kappa(2)-Bipy)] {M-II(sic)Zn, Pd} (1,4), [M(kappa(1)-PipDT)(kappa(2)-Phen)] (2,5), and [M(kappa(1)-PipDT)(kappa(1)-3Apy)(2)] (3,6). The reaction of equivalent molar of sodium benzisothiazolinate (Nabit) or sodium saccharinate (Nasac) with cis-[PdCl2(PPh3)(2)], followed by addition, sodium piperidine dithiocarbamate (NaPipDT) afforded complexes of the type trans-[Pd(kappa(1)-PipDT)(kappa(1)-N-bit)(PPh3)(2)] (7) and trans-[Pd(kappa(1)-PipDT)(kappa(1)-N-sac)(PPh3)(2)] (8). The obtained complexes were characterized by elemental analysis and spectroscopic techniques. The PipDT(-) was bonded as monodentate fashion via sulfur atom, whereas the diamine ligands were coordinated as bidentate chelating, while the 3Apy ligand bonded as monodentate mode through the nitrogen of heterocyclic ring. In complexes (7) and (8), the bit(-) and sac(-) ligand coordinated as monodentate through the nitrogen atom of heterocyclic ring. The antimicrobial activity of the complexes was tested. All the complexes showed moderate to good activity compared with standard antimicrobial. Moreover, the calculations of the density functional theory (DFT) were performed to estimate the thermal parameters, dipole moment, polarizability, and molecular electrostatic potential of the present complexes; in addition, Mulliken atomic charges of the complexes, total electron density (TED), electrostatic surface potential (ESP), lethal concentration (LC50), and docking studies as well as the descriptors of chemical reactivity were studied.

We¡¯ll also look at important developments in the pharmaceutical industry because understanding organic chemistry is important in understanding health, medicine, 38092-89-6. The above is the message from the blog manager. COA of Formula: C20H21ClN2.

Reference:
Piperidine – Wikipedia,
,Piperidine | C5H11N – PubChem

 

Chemistry is the experimental and theoretical study of materials on their properties at both the macroscopic and microscopic levels. 622-26-4, Name is 2-(Piperidin-4-yl)ethanol, molecular formula is C7H15NO. In an article, author is Del Bello, Fabio,once mentioned of 622-26-4, COA of Formula: C7H15NO.

1-[3-(4-Butylpiperidin-1-yppropy1)-1,2,3,4-tetrahydroquinolin-2-one (77-LH-28-1) as a Model for the Rational Design of a Novel Class of Brain Penetrant Ligands with High Affinity and Selectivity for Dopamine D-4 Receptor

In the present article, the M, mAChR bitopic agonist 1-[3-(4-butylpip eridin-1-yl)propyl]-1,2,3,4-tetrahydroquin olin-2-one (77-LH-28-1, 1) has been demonstrated to show unexpected D4R selectivity over D2R and D3R and to behave as a D4R antagonist. To better understand the structural features required for the selective interaction with the D4R and to obtain compounds unable to activate mAChRs, the aliphatic butyl chain and the piperidine nucleus of 1 were modified, affording compounds 2-14. The 4-benzylpiperidine 9 and the 4-phenylpiperazine 12 showed high D4R affinity and selectivity not only over the other D-2-like subtypes, but also over M-1-M-s mAChRs. Derivative 12 was also highly selective over some selected off-targets. This compound showed biased behavior, potently and partially activating G(i) protein and inhibiting beta-arrestin2 recruitment in functional studies. Pharmacokinetic studies demonstrated that it was characterized by a relevant brain penetration. Therefore, 12 might be a useful tool to better clarify the role played by D4R in disorders in which this subtype is involved.

If you¡¯re interested in learning more about 622-26-4. The above is the message from the blog manager. COA of Formula: C7H15NO.

Reference:
Piperidine – Wikipedia,
,Piperidine | C5H11N – PubChem

 

Synthetic Route of 13925-07-0, Children learn through play, and they learn more than adults might expect. Science experiments are a great way to spark their curiosity, 13925-07-0, Name is 2-Ethyl-3,5-dimethylpyrazine, SMILES is CCC1=C(C)N=C(C)C=N1, belongs to piperidines compound. In a article, author is Munir, Rubina, introduce new discover of the category.

Microwave-Assisted Synthesis of (Piperidin-1-yl)quinolin-3-yl)methylene)hydrazinecarbothioamides as Potent Inhibitors of Cholinesterases: A Biochemical and In Silico Approach

Alzheimer’s disease (AD), a progressive neurodegenerative disorder, characterized by central cognitive dysfunction, memory loss, and intellectual decline poses a major public health problem affecting millions of people around the globe. Despite several clinically approved drugs and development of anti-Alzheimer’s heterocyclic structural leads, the treatment of AD requires safer hybrid therapeutics with characteristic structural and biochemical properties. In this endeavor, we herein report a microwave-assisted synthesis of a library of quinoline thiosemicarbazones endowed with a piperidine moiety, achieved via the condensation of 6/8-methyl-2-(piperidin-1-yl)quinoline-3-carbaldehydes and (un)substituted thiosemicarbazides. The target N-heterocyclic products were isolated in excellent yields. The structures of all the synthesized compounds were fully established using readily available spectroscopic techniques (FTIR, H-1- and C-13-NMR). Anti-Alzheimer potential of the synthesized heterocyclic compounds was evaluated using acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzymes. The in vitro biochemical assay results revealed several compounds as potent inhibitors of both enzymes. Among them, five compounds exhibited IC50 values less than 20 mu M. N-(3-chlorophenyl)-2-((8-methyl-2-(piperidin-1-yl)quinolin-3-yl)methylene)hydrazine carbothioamide emerged as the most potent dual inhibitor of AChE and BChE with IC50 values of 9.68 and 11.59 mu M, respectively. Various informative structure-activity relationship (SAR) analyses were also concluded indicating the critical role of substitution pattern on the inhibitory efficacy of the tested derivatives. In vitro results were further validated through molecular docking analysis where interactive behavior of the potent inhibitors within the active pocket of enzymes was established. Quinoline thiosemicarbazones were also tested for their cytotoxicity using MTT assay against HepG2 cells. Among the 26 novel compounds, there were five cytotoxical and 18 showed proliferative properties.

Synthetic Route of 13925-07-0, Consequently, the presence of a catalyst will permit a system to reach equilibrium more quickly, but it has no effect on the position of the equilibrium as reflected in the value of its equilibrium constant.I hope my blog about 13925-07-0 is helpful to your research.

Reference:
Piperidine – Wikipedia,
,Piperidine | C5H11N – PubChem

 

Synthetic Route of 124172-53-8, The transformation of simple hydrocarbons into more complex and valuable products via catalytic C¨CH bond functionalisation has revolutionised modern synthetic chemistry. 124172-53-8, Name is N,N’-(Hexane-1,6-diyl)bis(N-(2,2,6,6-tetramethylpiperidin-4-yl)formamide), SMILES is O=CN(CCCCCCN(C1CC(C)(C)NC(C)(C)C1)C=O)C2CC(C)(C)NC(C)(C)C2, belongs to piperidines compound. In a article, author is Grillo, Mark P., introduce new discover of the category.

Preclinical in vitro and in vivo pharmacokinetic properties of danicamtiv, a new targeted myosin activator for the treatment of dilated cardiomyopathy

Dilated cardiomyopathy (DCM) is a disease of the myocardium defined by left ventricular enlargement and systolic dysfunction leading to heart failure. Danicamtiv, a new targeted myosin activator designed for the treatment of DCM, was characterised in in vitro and in vivo preclinical studies. Danicamtiv human hepatic clearance was predicted to be 0.5 mL/min/kg from in vitro metabolic stability studies in human hepatocytes. For human, plasma protein binding was moderate with a fraction unbound of 0.16, whole blood-to-plasma partitioning ratio was 0.8, and danicamtiv showed high permeability and no efflux in a Caco-2 cell line. Danicamtiv metabolism pathways in vitro included CYP-mediated amide-cleavage, N-demethylation, as well as isoxazole- and piperidine-ring-opening. Danicamtiv clearance in vivo was low across species with 15.5, 15.3, 1.6, and 5.7 mL/min/kg in mouse, rat, dog, and monkey, respectively. Volume of distribution ranged from 0.24 L/kg in mouse to 1.7 L/kg in rat. Oral bioavailability ranged from 26% in mouse to 108% in dog. Simple allometric scaling prediction of human plasma clearance, volume of distribution, and half-life was 0.64 mL/min/kg, 0.98 L/kg, and 17.7 h, respectively. Danicamtiv preclinical attributes and predicted human pharmacokinetics supported advancement toward clinical development.

Synthetic Route of 124172-53-8, Each elementary reaction can be described in terms of its molecularity, the number of molecules that collide in that step. The slowest step in a reaction mechanism is the rate-determining step.you can also check out more blogs about 124172-53-8.

Reference:
Piperidine – Wikipedia,
,Piperidine | C5H11N – PubChem

 

Chemistry is the experimental science by definition. We want to make observations to prove hypothesis. For this purpose, we perform experiments in the lab. , Recommanded Product: 3-Ethyl-2,5-dimethylpyrazine, 13360-65-1, Name is 3-Ethyl-2,5-dimethylpyrazine, molecular formula is C8H12N2, belongs to piperidines compound. In a document, author is Muthukumaran, Panchaksaram, introduce the new discover.

MIA-QSAR based model for bioactivity prediction of flavonoid derivatives as acetylcholinesterase inhibitors

Alzheimer’s disease is a common form of dementia, which considered to be a major health concern. Multivariate Image Analysis – Quantitative Structure-Activity Relationship (MIA-QSAR) is a simple and quite accessible QSAR method for predicting biological activities of unstudied compounds based on 20 image analysis. This study focuses on constructing an efficient QSAR model using a dataset of 52 flavonoid derivatives (substituted with amino-alkyl, alkoxy, alkyl-amines, and piperidine groups) as active compounds against acetylcholinesterase inhibitors (AChE). The model was constructed by PLS (Partial Least Square) using NIPALS (Non-Linear iterative Partial Least Square) algorithm. The comparable values obtained from calibration of training set using five latent variables (R-2 = 0.955) and external validation of test set (Q(2) = 0.948) confirmed the precision in the prediction of bioactivities for the set of flavonoid derivatives used in designing the model. (C) 2018 Elsevier Ltd. All rights reserved.

A reaction mechanism is the microscopic path by which reactants are transformed into products. Each step is an elementary reaction. In my other articles, you can also check out more blogs about 13360-65-1. Recommanded Product: 3-Ethyl-2,5-dimethylpyrazine.

Reference:
Piperidine – Wikipedia,
,Piperidine | C5H11N – PubChem