The Study of Natural Compounds as Antidepressants by Bioinformatics Methods

2021 ◽  
Vol 7 (1) ◽  
pp. 17
Author(s):  
Speranta Avram ◽  
Miruna Silvia Stan ◽  
Ana Maria Udrea ◽  
Catalin Buiu ◽  
Maria Mernea
Keyword(s):  
Antidepressant Drugs ◽  
Natural Compounds ◽  
Quantitative Structure Activity Relationship ◽  
World Health ◽  
Antidepressant Effect ◽  
Linalyl Acetate ◽  
Plant Parts ◽  
Structure Activity ◽  
Qsar Models ◽  
Health Organization

According to the World Health Organization, neuropsychiatric disorders pose an increasingly greater burden on health, society, and economy of countries. Currently, there are strategies to prevent some of these disorders, and there are treatments or means to alleviate their symptoms. In the case of depression, the medication consists of antidepressant drugs. Such drugs can also be used in other conditions like anxiety, pain, or insomnia. A shortcoming of the currently used antidepressants is the occurrence of side effects that sometimes are unbearable for the patient. In this respect, a promising direction is the usage of medicinal plants. Plant parts are rich in phytochemicals that could be beneficial in mental disorders by acting on various targets. Here, we investigated the antidepressant effect of ten natural compounds from sage, mint, and citrus. The biological activity of these compounds was investigated by calculating pKi values and affinities for dopamine receptor D2, serotonin transporter (SERT), and 5-hydroxytryptamine receptor 1A (5-HT1A) using quantitative structure-activity relationship (QSAR) models. Our results showed that linalyl acetate, 1,8-cineole, and neryl acetate could be efficient antidepressants and neuroleptics.

Machine Learning, Molecular Modeling and Qsar Studies of Natural Products against Alzheimer’s Disease

2021 ◽  
Vol 28 ◽  
Author(s):  
Érika Paiva de Moura ◽  
Natan Dias Fernandes ◽  
Alex France Messias Monteiro ◽  
Herbert Igor Rodrigues de Medeiros ◽  
Marcus Tullius Scotti ◽  
...  
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Natural Products ◽  
Neurodegenerative Disorder ◽  
Quantitative Structure Activity Relationship ◽  
World Health ◽  
Qsar Studies ◽  
Structure Activity ◽  
Gradual Loss ◽  
Health Organization

Background: Alzheimer's disease (AD) is a very common neurodegenerative disorder in individuals over 65 years of age, however, younger individuals can also be affected due to early brain damage. Introduction: The general symptoms of this disease include progressive loss of memory, changes in behavior, deterioration of thinking, and gradual loss of ability to perform daily activities. According to the World Health Organization, dementia has affected more than 50 million people worldwide, and it is estimated that there are 10 million new cases per year, of which 70% are due to AD. Methods: This paper reported a review of scientific articles available on the internet, which discussed in silico analyzes, such as molecular docking, molecular dynamics, and quantitative structure-activity relationship (QSAR) of different classes of natural products and their derivatives published from 2016 onwards. In addition, this work reports the potential of fermented papaya preparation against oxidative stress in AD. Results: With this research, it is expected that it will highlight the most recent studies about AD, the computational analysis methods used in proposing new bioactive and their possible molecular targets, and finally, the molecules or classes of natural products involved in each study. Conclusion: Thus, studies like this can orientate new works against neurodegenerative diseases, especially AD.

scholarly journals Anti-inflammatory, antiallergic and COVID-19 protease inhibitory activities of phytochemicals from the Jordanian hawksbeard: identification, structure–activity relationships, molecular modeling and impact on its folk medicinal uses

RSC Advances ◽  
2020 ◽  
Vol 10 (62) ◽  
pp. 38128-38141
Author(s):  
Sherif S. Ebada ◽  
Nariman A. Al-Jawabri ◽  
Fadia S. Youssef ◽  
Dina H. El-Kashef ◽  
Tim-Oliver Knedel ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
World Health Organization ◽  
World Health ◽  
Medicinal Uses ◽  
Structure Activity Relationships ◽  
Structure Activity ◽  
The World ◽  
Inhibitory Activities ◽  
Novel Coronavirus ◽  
Health Organization

On Wednesday 11th March, 2020, the world health organization (WHO) announced novel coronavirus (COVID-19, also called SARS-CoV-2) as a pandemic.

CLINICAL AND TOXICOLOGICAL RELEVANCE OF CYP2C9: Drug-Drug Interactions and Pharmacogenetics

2005 ◽  
Vol 45 (1) ◽  
pp. 477-494 ◽  
Author(s):  
Allan E. Rettie ◽  
Jeffrey P. Jones
Keyword(s):  
Oral Anticoagulants ◽  
Quantitative Structure Activity Relationship ◽  
Structural Basis ◽  
Cytochrome P450 Enzyme ◽  
Metabolic Clearance ◽  
Structure Activity ◽  
Oral Hypoglycemics ◽  
P450 Enzyme ◽  
Qsar Models ◽  
Inhibitor Selectivity

CYP2C9 is a major cytochrome P450 enzyme that is involved in the metabolic clearance of a wide variety of therapeutic agents, including nonsteroidal antiinflammatories, oral anticoagulants, and oral hypoglycemics. Disruption of CYP2C9 activity by metabolic inhibition or pharmacogenetic variability underlies many of the adverse drug reactions that are associated with the enzyme. CYP2C9 is also the first human P450 to be crystallized, and the structural basis for its substrate and inhibitor selectivity is becoming increasingly clear. New, ultrapotent inhibitors of CYP2C9 have been synthesised that aid in the development of quantitative structure-activity relationship (QSAR) models to facilitate drug redesign, and extensive resequencing of the gene and studies of its regulation will undoubtedly help us understand interindividual variability in drug response and toxicity controlled by this enzyme.

Antidepressants

2012 ◽  
pp. 1185-1198
Author(s):  
Zubin Bhagwagar ◽  
George R. Heninger
Keyword(s):  
Burden Of Disease ◽  
Antidepressant Drugs ◽  
Public Health Problem ◽  
Premature Mortality ◽  
Primary Treatment ◽  
World Health ◽  
Years Of Life Lost ◽  
Major Public Health Problem ◽  
Treatment Of Depression ◽  
Health Organization

Major depressive disorder is a serious, recurrent illness which levies a crippling toll on individuals, families, and society in general. The importance of depression as a major public health problem is emphasized by findings from the World Health Organization Global Burden of Disease survey in showing that in 1990 it was the fourth largest cause of burden of disease (i.e. years of life lost due either to premature mortality or to years lived with a disability). It has been estimated that by the year 2020 it is expected to be the second largest cause of burden of disease. Depression is underdiagnosed and frequently under-treated, and depressed individuals have a much higher risk for suicide. The primary treatment for depression involves the use of antidepressant drugs, and it is therefore important that clinicians become familiar with and adept in utilizing this important group of compounds. Although primarily used for the treatment of depression, drugs within this category also have a number of other important uses. A thorough understanding of the pharmacology of antidepressants will aid the clinician in the selective use of these drugs for patients with depression as well as patients with a number of other disorders.

scholarly journals Prediction of Terpenoid Toxicity Based on a Quantitative Structure–Activity Relationship Model

Foods ◽  
2019 ◽  
Vol 8 (12) ◽  
pp. 628 ◽  
Author(s):  
Rosa Perestrelo ◽  
Catarina Silva ◽  
Miguel X. Fernandes ◽  
José S. Câmara
Keyword(s):  
Vibrio Fischeri ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Partial Charge ◽  
Quantitative Structure ◽  
Chemical Structures ◽  
Structure Activity ◽  
Qsar Models ◽  
Toxicity Level

Terpenoids, including monoterpenoids (C10), norisoprenoids (C13), and sesquiterpenoids (C15), constitute a large group of plant-derived naturally occurring secondary metabolites with highly diverse chemical structures. A quantitative structure–activity relationship (QSAR) model to predict terpenoid toxicity and to evaluate the influence of their chemical structures was developed in this study by assessing in real time the toxicity of 27 terpenoid standards using the Gram-negative bioluminescent Vibrio fischeri. Under the test conditions, at a concentration of 1 µM, the terpenoids showed a toxicity level lower than 5%, with the exception of geraniol, citral, (S)-citronellal, geranic acid, (±)-α-terpinyl acetate, and geranyl acetone. Moreover, the standards tested displayed a toxicity level higher than 30% at concentrations of 50–100 µM, with the exception of (+)-valencene, eucalyptol, (+)-borneol, guaiazulene, β-caryophellene, and linalool oxide. Regarding the functional group, terpenoid toxicity was observed in the following order: alcohol > aldehyde ~ ketone > ester > hydrocarbons. The CODESSA software was employed to develop QSAR models based on the correlation of terpenoid toxicity and a pool of descriptors related to each chemical structure. The QSAR models, based on t-test values, showed that terpenoid toxicity was mainly attributed to geometric (e.g., asphericity) and electronic (e.g., maximum partial charge for a carbon (C) atom (Zefirov’s partial charge (PC)) descriptors. Statistically, the most significant overall correlation was the four-parameter equation with a training coefficient and test coefficient correlation higher than 0.810 and 0.535, respectively, and a square coefficient of cross-validation (Q2) higher than 0.689. According to the obtained data, the QSAR models are suitable and rapid tools to predict terpenoid toxicity in a diversity of food products.

QSAR modeling for reaction rate constants of eaq− with diverse organic compounds in water

2020 ◽  
Vol 6 (7) ◽  
pp. 1931-1938
Author(s):  
Shanshan Zheng ◽  
Chao Li ◽  
Gaoliang Wei
Keyword(s):  
Organic Compounds ◽  
Reaction Rate ◽  
Quantitative Structure Activity Relationship ◽  
Structural Features ◽  
Quantitative Structure ◽  
Qsar Modeling ◽  
Reaction Rate Constants ◽  
Structure Activity ◽  
Qsar Models ◽  
The Impact

Two quantitative structure–activity relationship (QSAR) models to predict keaq− of diverse organic compounds were developed and the impact of molecular structural features on eaq− reactivity was investigated.

scholarly journals Michael Elliott CBE. 30 September 1924 — 17 October 2007

2016 ◽  
Vol 62 ◽  
pp. 109-123 ◽  
Author(s):  
John Pickett
Keyword(s):  
Food Production ◽  
Insect Pests ◽  
World Health ◽  
Individual Contribution ◽  
Pyrethroid Insecticides ◽  
New Class ◽  
Structure Activity ◽  
The World ◽  
Health Organization ◽  
Global Food

Michael Elliott was the leader of work at Rothamsted that invented and subsequently commercially developed the pyrethroids, a new class of insecticides. Michael made probably the greatest individual contribution to the control of insect pests that not only constrain global food production but also affect the health of ourselves and our livestock. In one of the first pioneering structure–activity relationship studies, Michael led the multidisciplinary team that invented the major pyrethroid insecticides bioresmethrin, permethrin, cypermethrin and deltamethrin. In the 1980s these represented two-thirds of the global pyrethroid market; at that time pyrethroids captured more than 25% of the total insecticide market and were used on 33 million hectares of crops (Wirtz et al . 2009). In 2002 deltamethrin was the world's largest-selling pyrethroid, with annual sales worth $208 million (information from Cropnosis Ltd). In terms of human health, in 2009 it was estimated that pyrethroid-treated bednets significantly decreased the number of deaths due to malaria among children under five years of age by about one-fifth as well as reducing all incidents of malaria, and in 2011 the World Health Organization recommended its vastly expanded use. Reference Wirtz, K., Bala, S., Amann, A. & Elbert, A. 2009 A promise extended—future roles of pyrethroids in agriculture. Bayer CropSci. J. 62 , 145–158.

Understanding the quantitative structure–activity relationship of acetylcholinesterase inhibitors for the treatment of Alzheimer's disease

2015 ◽  
Vol 14 (06) ◽  
pp. 1550040 ◽  
Author(s):  
Anuradha Sharma ◽  
Poonam Piplani
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Structural Basis ◽  
Quantitative Structure ◽  
Structure Activity ◽  
Qsar Models ◽  
Relationship Of

Alzheimer's disease (AD) is the most common cause of dementia in old aged people and clinically used drugs for treatment are associated with side effects. Thus, there is a current demand for the discovery and development of new potential molecules. However, the recent advances in drug therapy have challenged the predominance of the disease. In this manuscript, an attempt has been made to develop the 2D and 3D quantitative structure–activity relationship (QSAR) models for a series of rutaecarpine, quinazolines and 7,8-dehydrorutaecarpine derivatives to obtain insights to Acetylcholinesterase (AChE) inhibition. Five different QSAR models have been generated and validated using a set of 52 compounds comprising of varying scaffolds with IC50 values ranging from 11,000 nM to 0.6 nM. These AChE-specific prediction models (M1–M5) adequately reflect the structure–activity relationship of the existing AChE inhibitors. Out of all developed models, QSAR model generated using ADME properties has been found to be the best with satisfactory statistical significance (regression (r2) of 0.9309 and regression adjusted coefficient of variation [Formula: see text] of 0.9194). The QSAR models highlight the importance of aromatic moiety as their presence in the structure influence the biological activity. Additional insights on the compounds show that acyclic amines attached to side chain have lower activity than cyclic amines. The QSAR models pinpointing structural basis for the AChEIs suggest new guidelines for the design of novel molecules.

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