Inverse Virtual Screening of Antitumor Targets: Pilot Study on a Small Database of Natural Bioactive Compounds

2011 ◽  
Vol 74 (6) ◽  
pp. 1401-1407 ◽  
Author(s):  
Gianluigi Lauro ◽  
Adriana Romano ◽  
Raffaele Riccio ◽  
Giuseppe Bifulco
Keyword(s):  
Pilot Study ◽  
Virtual Screening ◽  
Bioactive Compounds

Unraveling the action mechanism of Buyang Huanwu Tang (BYHWT) for Cerebral Ischemia by Systematic Pharmacological Methodology

2020 ◽  
Vol 23 ◽  
Author(s):  
Shi-tang Ma ◽  
Ning Zhang ◽  
Ge Hong ◽  
Cheng-tao Feng ◽  
Sheng-wei Hong ◽  
...  
Keyword(s):  
Cerebral Ischemia ◽  
Virtual Screening ◽  
Signaling Pathways ◽  
Bioactive Compounds ◽  
Enrichment Analysis ◽  
Material Base ◽  
Lead Discovery ◽  
Binding Effect ◽  
Bioactive Ingredients ◽  
Compound Target

Background: Buyang Huanwu Tang (BYHWT) and relevant Traditional Chinese medicine (TCM) has its unique advantages in the treatment of cerebral ischemia. However, its pharmacological mechanism have not been fully explained. Objective: Base on the multi-component, also the entire disease network targets, the present study set out to identify major bioactive ingredients, key disease targets, and pathways of BYHWT against cerebral ischemia disease by systematic pharmacological methodology. Methods: Both the bioactive compounds from the BYHWT and the positive drugs against cerebral ischemia were fully investigated. The binding targets of the positive drugs were then obtained. A virtual screening protocol was then used to highlight the compound-target interaction. And network was constructed to visual the compound-target binding effect after docking analysis. Moreover，the targets enrichment analysis for biological processes and pathways were revealed to further explore the function of bio-targets protein gene and its role in the signal pathway. Results: A total of 382 active ingredients of the BYHWT and 23 candidate disease targets were identified. Virtual screening results indicated that multiple bioactive compounds targeted multiple proteins. Each compounds act on one or more targets. The mechanisms were linked to 20 signaling pathways, and the key mechanism was related to serotonergic synapse, calcium signaling pathway and camp signaling pathways. Conclusion: The present study explored the bioactive ingredients and mechanisms of BYHWT against cerebral ischemia by systematic pharmacological methodology. the novel methodology would provide a reference for the lead discovery of precursors, disease mechanism and material base for TCM.

From Virtual Screening to Bioactive Compounds by Visualizing and Clustering of Chemical Space

2011 ◽  
Vol 31 (1) ◽  
pp. 21-26 ◽  
Author(s):  
Alexander Klenner ◽  
Volker Hähnke ◽  
Tim Geppert ◽  
Petra Schneider ◽  
Heiko Zettl ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Bioactive Compounds ◽  
Chemical Space

Pharmacophore based virtual screening for identification of marine bioactive compounds as inhibitors against macrophage infectivity potentiator (Mip) protein of Chlamydia trachomatis

RSC Advances ◽  
2016 ◽  
Vol 6 (23) ◽  
pp. 18946-18957 ◽  
Author(s):  
Vijayan Ramachandran ◽  
Elavarasi Padmanaban ◽  
Kalaiarasan Ponnusamy ◽  
Subbarao Naidu ◽  
Manoharan Natesan
Keyword(s):  
Chlamydia Trachomatis ◽  
Virtual Screening ◽  
Sexually Transmitted Diseases ◽  
Bioactive Compounds ◽  
Virulence Factor ◽  
Sexually Transmitted ◽  
Macrophage Infectivity Potentiator ◽  
Macrophage Infectivity

Macrophage infectivity potentiator (Mip) is the virulence factor fromChlamydia trachomatisthat is primarily responsible for causing sexually transmitted diseases (STDs) and blindness.

scholarly journals Virtual Screening Approaches in Identification of Bioactive Compounds Akin to Delphinidin as Potential HER2 Inhibitors for the Treatment of Breast Cancer

2016 ◽  
Vol 17 (4) ◽  
pp. 2291-2295 ◽  
Author(s):  
Kavisha Patidar ◽  
Aruna Deshmukh ◽  
Srinivas Bandaru ◽  
Chandana Lakkaraju ◽  
Amandeep Girdhar ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Virtual Screening ◽  
Bioactive Compounds ◽  
Screening Approaches

scholarly journals Characterization of seaweed hypoglycemic property with integration of virtual screening for identification of bioactive compounds

2020 ◽  
Vol 64 ◽  
pp. 103656 ◽  
Author(s):  
Yao Xian Chin ◽  
Xin Chen ◽  
Wan Xiu Cao ◽  
Yurizam Sharifuddin ◽  
Brian D. Green ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Bioactive Compounds

scholarly journals SCREENING OF BIOACTIVE COMPOUNDS AGAINST NONRECEPTOR FYN KINASE: VIRTUAL SCREENING AND NETWORK APPROACH

2014 ◽  
Vol 3 (2) ◽  
pp. 10
Author(s):  
Sudharsana sundarrajan ◽  
Thabitha Amalraj ◽  
Sweta Kumari ◽  
Sajitha Lulu ◽  
Mohanapriya Arumugam
Keyword(s):  
Virtual Screening ◽  
Bioactive Compounds ◽  
Network Approach ◽  
Fyn Kinase

scholarly journals Applications of Virtual Screening in Bioprospecting: Facts, Shifts, and Perspectives to Explore the Chemo-Structural Diversity of Natural Products

2021 ◽  
Vol 9 ◽  
Author(s):  
Kauê Santana ◽  
Lidiane Diniz do Nascimento ◽  
Anderson Lima e Lima ◽  
Vinícius Damasceno ◽  
Claudio Nahum ◽  
...  
Keyword(s):  
Natural Products ◽  
Virtual Screening ◽  
Bioactive Compounds ◽  
Chemical Space ◽  
Structural Diversity ◽  
Industrial Applications ◽  
Bioactive Molecules ◽  
Natural Sources ◽  
Compound Libraries ◽  
Pharmacokinetic Properties

Natural products are continually explored in the development of new bioactive compounds with industrial applications, attracting the attention of scientific research efforts due to their pharmacophore-like structures, pharmacokinetic properties, and unique chemical space. The systematic search for natural sources to obtain valuable molecules to develop products with commercial value and industrial purposes remains the most challenging task in bioprospecting. Virtual screening strategies have innovated the discovery of novel bioactive molecules assessing in silico large compound libraries, favoring the analysis of their chemical space, pharmacodynamics, and their pharmacokinetic properties, thus leading to the reduction of financial efforts, infrastructure, and time involved in the process of discovering new chemical entities. Herein, we discuss the computational approaches and methods developed to explore the chemo-structural diversity of natural products, focusing on the main paradigms involved in the discovery and screening of bioactive compounds from natural sources, placing particular emphasis on artificial intelligence, cheminformatics methods, and big data analyses.

scholarly journals Designing novel inhibitors against Mycobacterium tuberculosis FadA5 (acetyl-CoA acetyltransferase) by virtual screening of known anti-tuberculosis (bioactive) compounds

2018 ◽  
Vol 14 (06) ◽  
pp. 327-336
Author(s):  
Atul Kumar Jaiswal ◽  
◽  
Syed Hussain Abbas Husaini ◽  
Amarjeet Kumar ◽  
Naidu Subbarao ◽  
...  
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Virtual Screening ◽  
Bioactive Compounds ◽  
Acetyl Coa
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