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Molecular docking analysis to validate the efficacy of phytocompounds of traditional Siddha herb Glycyrrhiza glabra against enzyme tyrosinase for the treatment of vitiligo

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TMR Integrative medicine 2022年第32期6卷 1-7页

作者： Gurumurthy Arthi Venkatachalam Lakshmanakumar Jayaraj Rathinam Dhanasekaran Sivaraman Sai Siddha Clinic SalemTamil Nadu 636354India department of Siddha All India Institute of Medical Sciences RaipurChhattisgarh 492099India GUPHC EriyamangalamNamakkalTamil Nadu 637210India department of Biotechnology Pandit Deenadayal Energy UniversityKnowledge CorridorRaisan VillagePDPU RoadGandhi NagarGujarat 382426India

Background: Siddha system is one of the ancient medical systems which originated in Indiamore than 4000 years ago had given many formularies and treatment methods for variousdiseases especially skin diseases and autoimmune diseases. One of the most well-knownmembers of the Fabaceae family and a popular medicinal plant is Athimathuram(Glycyrrhiza glabra). Glycyrrhiza glabra root powder (Athimathuram chooranam) fromSiddha herbal formulation mentioned in the texts to treat vitiligo. The study is aimed toexecute the In Silico computational studies of phytoconstituents of Siddha herbAthimathuram chooranam (Glycyrrhiza glabra) against Tyrosinase enzyme for the treatmentof vitiligo. Method: Making use of Auto Dock 4, docking calculations were *** partial charges were applied to the ligand atoms. In order to simulate docking, theSolis & Wets local search approach and the Lamarckian genetic algorithm were *** ligand molecules’ initial locations, orientations, and torsion angles were determined atrandom. During docking, all rotatable torsions were freed. Results: By interacting withamino acids located on the active site of the tyrosinase enzyme, bioactive substances likeGlycyrrhizin, Liquirtin, Glabridin, Umbelliferone, and Glabrene included in the Siddhaformulation exhibit substantial binding activity against the target protein. Conclusion: Itwas concluded that these compounds might exert promising anti-vitiligo properties.

关键词： Glycyrrhiza glabra Athimathuram chooranam vitiligo molecular docking Siddha

CGD-1, a defensin-related peptide derived from marine Chinese medicine Ostreae concha, inhibits the Gram-negative bacteria by membrane attack

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TMR Pharmacology Research 2023年第2期3卷 38-45页

作者： Wei-Tao Wang Qing-Zhou Meng Long-Fen Li Wei-Yi Meng Xin Yin Pei-Pei Zhao Meng-Meng Wang Jing-Li Ren Xue-Kui Xia Chun-Lei Li department of Pharmacy Qilu Hospital of Shandong UniversityJinan 250001China Biology Institute Qilu University of Technology(Shandong Academy of Sciences)Jinan 250021China

There is an increasing interest in discovering new antibacterial agents derived from nature to enhance the treatment of various bacterial *** and their derived peptide fragments exhibit significant antibacterial activity without any cytotoxic effects,making them attractive features for potential novel antibacterial *** gigas,a traditional seafood that has been used worldwide for centuries,has its shells applied in Chinese medicine as Ostreae *** this study,bioinformatics analysis was used to obtain a novel antibacterial peptide,CGD-1,derived from marine Chinese medicine Ostreae *** physicochemical characterization and circular dichroism analysis results demonstrated that CGD-1 assembled into anα-helical structure in a simulated membrane environment,and it displayed antibacterial action against Gram-negative *** minimal inhibitory concentrations against both Pseudomonas aeruginosa ATCC27853 and Escherichia coli ATCC25922 were 25μ***-1 was able to efficiently permeate the cell *** in bacterial cell morphology were evaluated using a field emission scanning electron *** results suggested that CGD-1 exerted its antibacterial activity through permeabilizing and disrupting the bacterial cell ***,CGD-1 may have potential applications in fighting against pathogenic bacteria such as *** and ***.

关键词： defensin antibacterial activity hemolymph Crassostrea gigas Ostreae concha

Biomechanical assessment of aortic valve stenosis:Advantages and limitations

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medicine in Novel Technology and Devices 2019年第2期2卷 1-9页

作者： Parnia Zakikhani Raymond Ho William Wang Zhiyong Li School of Chemistry Physics and Mechanical EngineeringQueensland University of Technology(QUT)BrisbaneAustralia department of Cardiology Princess Alexandra HospitalBrisbaneAustralia School of Biological Science and Medical Engineering Southeast UniversityNanjingChina School of Pharmacology University of QueenslandBrisbaneAustralia Innovative Cardiovascular Engineering and Technology Laboratory Critical Care Research GroupThe Prince Charles HospitalBrisbaneAustralia

Aortic valve stenosis(AS)is a frequent and potentially severe disease of the *** assessment of AS is a critical factor in determining prognosis and *** paper describes the advantages and limitations of AS assessment from a biomechanical engineering perspective,by contrasting the non-invasive AS diagnostic methods of echocardiography(Echo),computed tomography(CT),magnetic resonance imaging(MRI),computational analysis(CA)including the invasive technique of cardiac *** findings illustrated that current methods of AS evaluation,with assumptions of an ideal fluid,geometry and governing equations may not apply well to the aortic valve pathology and could increase the uncertainty of the degree of stenosis and valve *** review suggests an alternative method using CA,which could potentially overcome the pitfalls of other AS assessments that incorporate geometry,pressure recovery and aorta wall compliance,based on the accurate conversion of AS imaging to the numerical ***,this review highlights the importance of CA boundary conditions,and the role of verification and validation to produce reliable computational results.

关键词： Aortic valve stenosis Echocardiography Computed tomography Magnetic resonance imaging computational analysis Fluid dynamics

A Decision Support System Based on Multi-Agent Technology for Gene Expression Analysis

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International Journal of Intelligence Science 2015年第3期5卷 158-172页

作者： Edna Márquez Jesús Savage Jaime Berumen Christian Lemaitre Ana Lilia Laureano-Cruces Ana Espinosa Ron Leder Alfredo Weitzenfeld Facultad de Ingeniería Universidad Nacional Autónoma de México México D.F. México Unidad de Medicina Genómica Hospital General de México México D.F. México Departamento de Ciencias de la Comunicación Universidad Autónoma Metropolitana México D.F. México Departamento de Sistemas Universidad Autónoma Metropolitana México D.F. México department of Computer Science and Engineering University of South Florida Tampa FL USA

The genetic microarrays give to researchers a huge amount of data of many diseases represented by intensities of gene expression. In genomic medicine gene expression analysis is guided to find strategies for prevention and treatment of diseases with high rate of mortality like the different cancers. So, genomic medicine requires the use of complex information technology. The purpose of our paper is to present a multi-agent system developed in order to improve gene expression analysis with the automation of tasks about identification of genes involved in a cancer, and classification of tumors according to molecular biology. Agents that integrate the system, carry out reading files of intensity data of genes from microarrays, pre-processing of this information, and with machine learning methods make groups of genes involved in the process of a disease as well as the classification of samples that could propose new subtypes of tumors difficult to identify based on their morphology. Our results we prove that the multi-agent system requires a minimal intervention of user, and the agents generate knowledge that reduce the time and complexity of the work of prevention and diagnosis, and thus allow a more effective treatment of tumors.

关键词： Multi-Agent Systems Machine Learning bioinformatics Gene Expression Analysis

Eularian wall film model for predicting dynamic cell culture process to evaluate scaffold design in a perfusion bioreactor

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medicine in Novel Technology and Devices 2022年第1期13卷 12-21页

作者： Ziyu Liu Chunjing Tao Shanshan Yuan Wei Wang Maryam Tamaddon Liqi Ng Hao Huang Xiaodan Sun Chaozong Liu Division of Surgery&Interventional Science University College LondonRoyal National Orthopaedic HospitalStanmore HA74LPUK School of Medical Science and Engineering Beihang UniversityChina Key Laboratory of Advanced Materials of Ministry of Education of China School of Materials Science and EngineeringTsinghua UniversityBeijingChina department of Cardiology Qingdao Municipal HospitalShandongChina School of Science and Engineering The Chinese University of Hong KongShenzhenChina

In tissue engineering field,it is important to develop a suitable numerical model to evaluate scaffold geometry *** experimental evaluation of the effect of each specific scaffold parameter on tissue regeneration requires large cost and long time *** cell culture is commonly used for generating tissues which could replace damaged tissues.A perfusion bioreactor model is developed which is able to simulate dynamic cell culture,to evaluate scaffold *** wall-film model is used to simulate cell attachment with the assumption that cells could be seen as liquid *** the process of cell attachment,the cells could impinge to a solid surface and form a liquid film which were considered as cell attached on the scaffold *** types of cell-scaffold interactions were involved in numerical models including trap model and Stanton-Rutland(Cell impinge model—CIM)*** trap model,all cells impinged the scaffold are seen as *** Stanton-Rutland model,four regimes of cell-scaffold interaction are involved in the cell attachment,including stick,rebound,spread,and splash,and only stick and spread are seen as *** comparison with two different numerical methods,the results showed that CIM model result is more related to the experimental results than trap model,which indicated that four regimes of cell-scaffold interaction occurred in cell attachment *** evaluating two different geometry scaffold's cells seeding by these two models,the results further indicated that this model are able to use for assessing the scaffold design.

关键词： Scaffold structure computational fluid dynamics Cell attachment Cell impinge model

Molecular docking analysis to validate the efficacy of traditional Siddha polyherbal Formulation Aavarai Bhavanai Chooranam(ABC)against enzyme alpha-glucosidase for Type II Diabetes Mellitus

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TMR Integrative medicine 2023年第1期7卷 1-11页

作者： Venkatachalam Lakshmanakumar Gurumurthy Arthi Jayaraj Rathinam Venkatesan Harishanbuselvan Dhanasekaran Sivaraman AIIMS Raipur Chhattisgarh 492099India Sai Siddha Clinic SalemTamil Nadu 636354India GUPHC EriyamangalamNamakkal 637210Tamil NaduIndia National Institute of Siddha ChennaiTamil Nadu 600047India department of Biotechnology Pandit Deenadayal Energy UniversityKnowledge CorridorRaisan VillagePDPU RoadGandhi NagarGujarat 382426India

Background:The Siddha system of traditional medicine has historically been utilized to treat a wide range of illnesses,including noncommunicable *** more than 62 million people in India already living with diabetes,the disease is quickly gaining the status of a possible *** has been demonstrated that this medical theory contains anti-diabetic *** goal of this work is to assess in silico computational investigations of the phytoconstituents in the traditional Siddha polyherbal preparation ABC,which is frequently used to treat ***:Alpha-Glucosidase was used as the target enzyme in docking calculations for recovered *** the help of Auto Dock tools,necessary hydrogen atoms,Kollman unified atom type charges,and solvation parameters were *** Lamarckian genetic algorithm and the Solis and Wets local search approach were used to simulate ***:A total of 13 bioactive lead compounds were identified from the Siddha Formulation *** to the herb’s stated data,the target enzyme Alpha-Glucosidase can interact with the phytochemicals Beta-Sitosterol,Amyrin,Lupeol,Arjunic acid,Arjungenin,Tinosporide,and Tembetarine up to four or five *** second-placed substances,which had a maximum of two to three interactions with the target enzyme Alpha-Glucosidase,were betulonic acid,kaempferol,gallic acid,and ***:The implementation of these formulations in future preclinical and clinical studies could result in the effective management of Type II Diabetes Mellitus.

关键词： Aavarai Bhavanai Chooranam molecular docking polyherbal diabetes traditional siddha

computational biology in topical bioactive peptide discovery for cosmeceutical application:a concise review

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Biomedical Engineering Communications 2023年第3期2卷 7-15页

作者： Xu-Hui Li Wen-Rou Su Fei-Fei Wang Ke Li Jing-Yong Zhu Si-Yu Zhu Si-Ning Kang Cong-Fen He Jun-Xiang Li Xiao Lin AGECODE R&D Center Yangtze Delta Region Institute of Tsinghua UniversityJiaxing 314000China Zhejiang Provincial Key Laboratory of Applied Enzymology Yangtze Delta Region Institute of Tsinghua UniversityJiaxing 314000China Yunnan Botanee Bio-technology Group Co. Ltd.Yunnan 650000China Yunnan Yunke Characteristic Plant Extraction Laboratory Co. Ltd.Yunnan 650000China Shenzhen Accompany Technology Co. LtdShenzhen 518000China College of Life Sciences and medicine Zhejiang Sci-tech UniversityHangzhou 310018China Harvest Biotech(Zhejiang)Co. Ltd.Jiaxing 314000China School of Beijing Key Lab of Plant Resources Research and Development Beijing Technology and Business UniversityBeijing 100048China School of Life Sciences Northwestern Polytechnical UniversityXi’an 710072China

Regenerative medicine and anti-aging research have made great strides at the molecular and cellular levels in dermatology and the medical aesthetic field,targeting potential treatments with skin therapeutic and intervention pathways,which make it possible to develop effective skin regeneration and repair *** the rapid development of computational biology,bioinformatics as well as artificial intelligence(A.I.),the development of new ingredients for regenerative medicine has been greatly accelerated,and the success rate has been *** application cases have appeared in topical skin regeneration and repair *** review will briefly introduce the application of bioactive peptides in skin repair and anti-aging as emerging ingredients in cosmeceutics and emphasize how *** computational biology technology may accelerate the development of innovative peptide molecules and ultimately translate them into potential skin regenerative and anti-aging ***,two research routines have been summarized and current limitations as well as directions were discussed for border applications in future research.

关键词： computational biology artificial intelligence cosmeceutical bioactive peptide regenerative medicine