scholarly journals Structure-based Assessment of Homologous Analogues of Natural products: A computational approach to predict the therapeutic effects of natural products

2021 ◽  
Author(s):  
Aditya Rao ◽  
Nandini Shetty
Keyword(s):  
Natural Products ◽  
Screening Strategy ◽  
Therapeutic Effects ◽  
Biological Interactions ◽  
Strong Indication ◽  
Disease Condition ◽  
Novel Strategy ◽  
Dynamics Simulations ◽  
Current Screening ◽  
Activity Cliffs

Abstract The present study describes a novel strategy to screen natural products (NPs) for their therapeutic effects with the predicted mechanism of action. The method entitled 'Structure-based Assessment of Homologous Analogues of Natural products-SAHANA' follows the comparison of NPs against prescribed synthetic chemical drugs to deduce activity cliffs and core fragments, based on the molecular properties and 2-dimensional structural similarities. The method was applied to predict the biological effect of the identified NPs as antidiabetic molecules. Selected NPs were assessed for their pharmacokinetic and pharmacodynamics properties. The biological interactions and structural stability of the bound structures were evaluated using molecular docking and molecular dynamics simulations. The study yielded NPs with significant structural similarities to prescribed drugs. Further, their binding interactions stabilized the macromolecular structure. The results envisage a strong indication that the natural products can produce therapeutic effects efficiently if administered individually. The results also encourage using the current screening strategy to identify competent natural product drugs against any disease condition ad libitum.

scholarly journals Structure-based Assessment of Homologous Analogues of NAtural products -SAHANA: A novel approach to screen bioactive compounds in comparison with their synthetic drug counterparts

2021 ◽  
Author(s):  
Aditya Rao ◽  
Nandini Shetty
Keyword(s):  
Natural Products ◽  
Dynamics Simulation ◽  
Therapeutic Effects ◽  
Simulation Studies ◽  
Synthetic Drugs ◽  
Novel Approach ◽  
Disease Condition ◽  
Synthetic Drug ◽  
Novel Strategy ◽  
The Stability

Abstract Background The present study describes a novel strategy to screen natural products (NPs) for their therapeutic effects with predicted most-probable mode of action. The method entitled ‘Structure-based Assessment of Homologous Analogues of NAtural products-SAHANA’ follows a strategy to compare natural products against synthetic drugs based on their molecular properties and 2-dimensional structural similarities. The method is based on a well-established hypothesis that, the molecules with similar structural properties will have similar functions.Methods The method was validated by implementing it for the screening of NPs against different disease conditions. The biological effect of the identified NPs were evaluated based on their binding affinity with the target of their synthetic drug counterpart, prior to which, their in-silico pharmacokinetic and pharmacodynamics properties were assessed. The stability of binding was validated using molecular dynamics simulation studies.Results The study yielded NPs with significant structural similarities to synthetic drugs and binding interactions stabilizing the macromolecular structures.Conclusions The results envisage a strong indication that the natural product drugs can work in a manner similar to that of synthetic drugs if administered individually. Further, the results encourage the application of the current strategy to screen competent drugs against any disease condition ad libitum.

A novel strategy for screening new natural products by a combination of reversed-phase liquid chromatography fractionation and 13C NMR pattern recognition: the discovery of new anti-cancer flavone dimers from Dysosma versipellis (Hance)

RSC Advances ◽  
2015 ◽  
Vol 5 (95) ◽  
pp. 77553-77564 ◽  
Author(s):  
Zhi Yang ◽  
Youqian Wu ◽  
Hui Zhou ◽  
Xiaoji Cao ◽  
Xinhang Jiang ◽  
...  
Keyword(s):  
Pattern Recognition ◽  
Natural Products ◽  
Liquid Chromatography ◽  
Reversed Phase ◽  
Screening Strategy ◽  
Reversed Phase Liquid Chromatography ◽  
Dysosma Versipellis ◽  
Anti Cancer ◽  
Phase Liquid ◽  
Novel Strategy

A new screening strategy for the discovery of new natural products by a combination of reversed-phase liquid chromatography (RPLC) and 13C NMR pattern recognition.

Anti-Inflammatory Properties of Plant Derived Natural Products – A Systematic Review

2019 ◽  
Vol 26 (24) ◽  
pp. 4506-4536 ◽  
Author(s):  
Iris E. Allijn ◽  
René P. Brinkhuis ◽  
Gert Storm ◽  
Raymond M. Schiffelers
Keyword(s):  
Systematic Review ◽  
Natural Products ◽  
Positive Control ◽  
Therapeutic Effects ◽  
Reference Compound ◽  
Individual Molecular Species ◽  
The Past ◽  
Anti Inflammatory ◽  
The Individual ◽  
Natural Medicines

Traditionally, natural medicines have been administered as plant extracts, which are composed of a mixture of molecules. The individual molecular species in this mixture may or may not contribute to the overall medicinal effects and some may even oppose the beneficial activity of others. To better control therapeutic effects, studies that characterized specific molecules and describe their individual activity that have been performed over the past decades. These studies appear to underline that natural products are particularly effective as antioxidants and anti-inflammatory agents. In this systematic review we aimed to identify potent anti-inflammatory natural products and relate their efficacy to their chemical structure and physicochemical properties. To identify these compounds, we performed a comprehensive literature search to find those studies, in which a dose-response description and a positive control reference compound was used to benchmark the observed activity. Of the analyzed papers, 7% of initially selected studies met these requirements and were subjected to further analysis. This analysis revealed that most selected natural products indeed appeared to possess anti-inflammatory activities, in particular anti-oxidative properties. In addition, 14% of the natural products outperformed the remaining natural products in all tested assays and are attractive candidates as new anti-inflammatory agents.

scholarly journals Research Progress on Natural Product Ingredients’ Therapeutic Effects on Parkinson’s Disease by Regulating Autophagy

2021 ◽  
Vol 2021 ◽  
pp. 1-11
Author(s):  
Sicong Li ◽  
Xu Sun ◽  
Lei Bi ◽  
Yujia Tong ◽  
Xin Liu
Keyword(s):  
Older Adults ◽  
Parkinson’S Disease ◽  
Parkinson's Disease ◽  
Natural Products ◽  
Research And Development ◽  
Neurodegenerative Disease ◽  
Natural Product ◽  
Research Progress ◽  
Therapeutic Effects ◽  
Middle Aged

Parkinson’s disease (PD) is a common neurodegenerative disease in middle-aged and older adults. Abnormal proteins such as α-synuclein are essential factors in PD’s pathogenesis. Autophagy is the main participant in the clearance of abnormal proteins. The overactive or low function of autophagy leads to autophagy stress. Not only is it difficult to clear abnormal proteins but also it can cause damage to neurons. In this article, the effects of natural products ingredients, such as salidroside, paeoniflorin, curcumin, resveratrol, corynoxine, and baicalein, on regulating autophagy and protecting neurons were discussed in detail to provide a reference for the research and development of drugs for the treatment of PD.

scholarly journals What Is the Role of Interleukins in Breast Cancer Bone Metastases? A Systematic Review of Preclinical and Clinical Evidence

Cancers ◽  
2019 ◽  
Vol 11 (12) ◽  
pp. 2018 ◽  
Author(s):  
Francesca Salamanna ◽  
Veronica Borsari ◽  
Deyanira Contartese ◽  
Viviana Costa ◽  
Gianluca Giavaresi ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Clinical Trials ◽  
Bone Metastases ◽  
Metastatic Breast ◽  
World Health ◽  
Therapeutic Effects ◽  
Preclinical Studies ◽  
Functional Roles ◽  
Novel Strategy ◽  
Health Organization

Breast cancer cells produce stimulators of bone resorption known as interleukins (ILs). However, data on the functional roles of ILs in the homing of metastatic breast cancer to bone are still fragmented. A systematic search was carried out in three databases (PubMed, Scopus, Web of Science Core Collection) to identify preclinical reports, and in three clinical registers (ClinicalTrials.gov, World Health Organization (WHO) International Clinical Trials Registry Platform, European Union (EU) Clinical Trials Register) to identify clinical trials, from 2008 to 2019. Sixty-seven preclinical studies and 11 clinical trials were recognized as eligible. Although preclinical studies identified specific key ILs which promote breast cancer bone metastases, which have pro-metastatic effects (e.g., IL-6, IL-8, IL-1β, IL-11), and whose inhibition also shows potential preclinical therapeutic effects, the clinical trials focused principally on ILs (IL-2 and IL-12), which have an anti-metastatic effect and a potential to generate a localized and systemic antitumor response. However, these clinical trials are yet to post any results or conclusions. This inconsistency indicates that further studies are necessary to further develop the understanding of cellular and molecular relations, as well as signaling pathways, both up- and downstream of ILs, which could represent a novel strategy to treat tumors that are resistant to standard care therapies for patients affected by breast cancer bone disease.

scholarly journals The Eminence of Co-Expressed Ties in Schizophrenia Network Communities

Data ◽  
2019 ◽  
Vol 4 (4) ◽  
pp. 149
Author(s):  
Amulyashree Sridhar ◽  
Sharvani GS ◽  
AH Manjunatha Reddy ◽  
Biplab Bhattacharjee ◽  
Kalyan Nagaraj
Keyword(s):  
Community Detection ◽  
Biological Networks ◽  
Gene Networks ◽  
Biological Interactions ◽  
K Nearest Neighbors ◽  
Nonlinear Network ◽  
Detection Algorithms ◽  
Network Communities ◽  
Disease Condition ◽  
Modularity Maximization

Exploring gene networks is crucial for identifying significant biological interactions occurring in a disease condition. These interactions can be acknowledged by modeling the tie structure of networks. Such tie orientations are often detected within embedded community structures. However, most of the prevailing community detection modules are intended to capture information from nodes and its attributes, usually ignoring the ties. In this study, a modularity maximization algorithm is proposed based on nonlinear representation of local tangent space alignment (LTSA). Initially, the tangent coordinates are computed locally to identify k-nearest neighbors across the genes. These local neighbors are further optimized by generating a nonlinear network embedding function for detecting gene communities based on eigenvector decomposition. Experimental results suggest that this algorithm detects gene modules with a better modularity index of 0.9256, compared to other traditional community detection algorithms. Furthermore, co-expressed genes across these communities are identified by discovering the characteristic tie structures. These detected ties are known to have substantial biological influence in the progression of schizophrenia, thereby signifying the influence of tie patterns in biological networks. This technique can be extended logically on other diseases networks for detecting substantial gene “hotspots”.

A Chemical Screening Strategy for the Dereplication and Prioritization of HIV-Inhibitory Aqueous Natural Products Extracts

1993 ◽  
Vol 56 (7) ◽  
pp. 1123-1129 ◽  
Author(s):  
John H. Cardellina ◽  
Murray H. G. Munro ◽  
Richard W. Fuller ◽  
Kirk P. Manfredi ◽  
Tawnya C. McKee ◽  
...  
Keyword(s):  
Natural Products ◽  
Screening Strategy ◽  
Chemical Screening

scholarly journals Current Screening Strategy Poses Risk of Spreading of Hepatitis C Virus Infection

2020 ◽  
Vol 5 (1) ◽  
Author(s):  
Sajjad Ullah ◽  
Sohail Ahmad ◽  
Qaisar Ali ◽  
Arshad Jamal ◽  
Muhammad Zubair Yousaf ◽  
...  
Keyword(s):  
Hepatitis C Virus ◽  
Hepatitis C ◽  
Blood Donors ◽  
Screening Strategy ◽  
Core Antigen ◽  
Screening Methods ◽  
Hepatitis C Virus Infection ◽  
Antigen Antibody ◽  
Final Confirmation ◽  
Current Screening

Background: Hepatitis C virus is one of the significant causes of morbidity and mortality in the World. Surprisingly, despite national screening campaigns, new cases of HCV are still on the rise. Methods and Results: A total of 5914 healthy blood donors was included in this study after informed consent. Anti-HCV ELISA was used to check presence of antigen in participant’s plasma.using Monlisa HCV Antigen-Antibody Ultra kit. Final confirmation was done by using real time PCR considered as a gold standard. Results: 0.5% of anti-HCV ELISA negative samples showed presence of antigen in plasma, when checked through core Ag detection method. Conclusion: Our result suggested that HCV core antigen detection and/or combo testing are far safer screening methods for the detection of HCV and the use of these methods can avoid/reduce further spread of this deadly disease.

scholarly journals Role of Plant-Derived Natural Compounds in Experimental Autoimmune Encephalomyelitis: A Review of the Treatment Potential and Development Strategy

2021 ◽  
Vol 12 ◽  
Author(s):  
Yu-Xin Guo ◽  
Yuan Zhang ◽  
Yu-Han Gao ◽  
Si-Ying Deng ◽  
Li-Mei Wang ◽  
...  
Keyword(s):  
Natural Products ◽  
Experimental Autoimmune Encephalomyelitis ◽  
High Throughput Screening ◽  
Natural Compounds ◽  
Network Pharmacology ◽  
Therapeutic Effects ◽  
Autoimmune Encephalomyelitis ◽  
Novel Technologies ◽  
Natural Medicine ◽  
Experimental Autoimmune

Multiple sclerosis (MS) is an autoimmune disease of the central nervous system that is mainly mediated by pathological T-cells. Experimental autoimmune encephalomyelitis (EAE) is a well-known animal model of MS that is used to study the underlying mechanism and offers a theoretical basis for developing a novel therapy for MS. Good therapeutic effects have been observed after the administration of natural compounds and their derivatives as treatments for EAE. However, there has been a severe lag in the research and development of drug mechanisms related to MS. This review examines natural products that have the potential to effectively treat MS. The relevant data were consulted in order to elucidate the regulated mechanisms acting upon EAE by the flavonoids, glycosides, and triterpenoids derived from natural products. In addition, novel technologies such as network pharmacology, molecular docking, and high-throughput screening have been gradually applied in natural product development. The information provided herein can help improve targeting and timeliness for determining the specific mechanisms involved in natural medicine treatment and lay a foundation for further study.

scholarly journals Comparison of the Antioxidant Activity of Malaysian Ginger (Zingiber officinale Roscoe) Extracts with that of Selected Natural Products and its Effect on the Viability of Myoblast Cells in Culture

2021 ◽  
Vol 50 (5) ◽  
pp. 1445-1456
Author(s):  
Nur Fatin Nabilah Mohd Sahardi ◽  
Faizul Jaafar ◽  
Siti Nor Asyikin Zakaria ◽  
Jen Kit Tan ◽  
Mariam Firdhaus Mad Nordin ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Natural Products ◽  
Moringa Oleifera ◽  
Antioxidant Activities ◽  
Antioxidant Properties ◽  
Centella Asiatica ◽  
Butylated Hydroxytoluene ◽  
Therapeutic Effects ◽  
Antioxidant Power ◽  
Ficus Deltoidea

Ginger has been proven to possess various therapeutic effects, including antibacterial, anticancer, anti-inflammatory, and antioxidant effects. However, data on the comparison of ginger antioxidant activity with that of other natural products are still lacking. This study aimed to analyse and compare the antioxidant properties of two types of Malaysian ginger extracts (GE1 and GE2) with that of selected natural products. The antioxidant activities were measured by 2,2-diphenyl-1-picryl-hydrazyl-hydrate (DPPH) and ferric reducing antioxidant power (FRAP) assays, while cell viability was determined by 3-(4,5-dimethylthiazol-2-yl)-5-(3-carboxymethoxyphenyl)-2-(4-sulfonyl)-2H-tetrazolium (MTS) assay. The order of the DPPH scavenging activities was as follows: vitamin C > palm tocotrienol-rich fraction (TRF) > á-tocopherol > N-acetylcysteine (NAC) > Ficus deltoidea > butylated hydroxytoluene (BHT) > Centella asiatica > GE2 > GE1 > Moringa oleifera > Kelulut honey; the order of the mean FRAP value was as follows: NAC > á-tocopherol > BHT > TRF > Ficus deltoidea > Moringa oleifera > GE2 = GE1 > Centella asiatica > Kelulut honey. The viability assays showed that both ginger extracts significantly increased the percentage of viable cells (p < 0.05). In conclusion, neither of the ginger extracts was cytotoxic toward cells and both possessed comparable antioxidant properties, indicating their potential for ameliorating oxidative stress.

Sign in / Sign up

Export Citation Format

Share Document