629 results match your criteria discovery studio


Network pharmacology and molecular docking analysis on mechanisms of Tibetan Hongjingtian () in the treatment of COVID-19.

J Med Microbiol 2021 Jul;70(7)

Key Laboratory of Molecular Mechanism and Intervention Research for Plateau Diseases of Tibet Autonomous Region, School of Medicine, Xizang Minzu University, Xianyang, Shaanxi 712082, PR China.

Coronavirus disease 2019 (COVID-19) is a highly contagious disease and ravages the world. We proposed that might have potential value in the treatment of COVID-19 patients by regulating the immune response and inhibiting cytokine storm. We aimed to explore the potential molecular mechanism for () against the immune regulation of COVID-19, and to provide a referenced candidate Tibetan herb () to overcome COVID-19. Read More

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Identification of FDA approved drugs against SARS-CoV-2 RNA dependent RNA polymerase (RdRp) and 3-chymotrypsin-like protease (3CLpro), drug repurposing approach.

Biomed Pharmacother 2021 Jun 31;138:111544. Epub 2021 Mar 31.

Institute of Biochemistry and Biophysics, Tehran University, Tehran, Iran. Electronic address:

The RNA-dependent RNA polymerase (RdRp) and 3C-like protease (3CLpro) from SARS-CoV-2 play crucial roles in the viral life cycle and are considered the most promising targets for drug discovery against SARS-CoV-2. In this study, FDA-approved drugs were screened to identify the probable anti-RdRp and 3CLpro inhibitors by molecular docking approach. The number of ligands selected from the PubChem database of NCBI for screening was 1760. Read More

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Repurposing FDA-approved drugs against multiple proteins of SARS-CoV-2: An study.

Sci Afr 2021 Sep 11;13:e00845. Epub 2021 Jul 11.

Genetics, Genomics and Bioinformatics Department, National Biotechnology Development Agency, Abuja, Nigeria.

The current crisis of the COVID-19 pandemic around the world has been devastating as many lives have been lost to the novel SARS CoV-2 virus. Thus, there is an urgent need for the right therapeutic drug to curb the disease. However, there is time constraint in drug development, hence the need for drug repurposing approach, a relatively fast and less expensive alternative. Read More

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September 2021

CNS anti-depressant, anxiolytic and analgesic effects of (mushroom) along with ligand-receptor binding screening provide new insights: Multi-disciplinary approaches.

Biochem Biophys Rep 2021 Sep 9;27:101062. Epub 2021 Jul 9.

Department of Pharmacy, Faculty of Science and Engineering, International Islamic University Chittagong, Chittagong, 4318, Bangladesh.

This research was designed to evaluate the CNS depressant, anxiolytic, and analgesic action of aqueous and ethanol extract of , a valuable medicinal fungus used in multiple disorders belongs to Ganodermataceae family. Two extracts of were prepared using distilled water and ethanol as solvents and named AEGA and EEGA. Open field method, rotarod method, tail suspension method, and hole cross method were utilized for the CNS depressant action. Read More

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September 2021

Study on the potential active components and molecular mechanism of Xiao Huoluo Pills in the treatment of cartilage degeneration of knee osteoarthritis based on bioinformatics analysis and molecular docking technology.

J Orthop Surg Res 2021 Jul 17;16(1):460. Epub 2021 Jul 17.

Guangzhou University of Chinese Medicine, Guangzhou, 510405, Guangdong, China.

Background: Knee osteoarthritis is a common joint degenerative disease. Xiao Huoluo Pills (XHLP) has been used to treat degenerative diseases such as osteoarthritis and hyperosteogeny. However, XHLP's specific effective ingredients and mechanism of action against osteoarthritis have not been explored. Read More

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Pharmacophore-based drug design of AChE and BChE dual inhibitors as potential anti-Alzheimer's disease agents.

Bioorg Chem 2021 Jul 7;114:105149. Epub 2021 Jul 7.

School of Life Science, Ludong University, Yantai, Shandong 264025, China.

For the Alzheimer's disease (AD) with complex pathogenesis, single target drugs represent one of the most effective therapeutic strategies in clinical. However, the traditional concept of "a disease, a target" is difficult to find very effective drugs, and multi-target drugs have already become new hot spot in drug development for this disease. In our present study, our efforts toward discovering new cholinesterase (ChE) inhibitors aided by computational methods will provide useful information as anti-AD agents in the future. Read More

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Design and In-silico study of bioimaging fluorescence Graphene quantum dot-Bovine serum albumin complex synthesized by diimide-activated amidation.

Comput Biol Chem 2021 Jul 8;93:107543. Epub 2021 Jul 8.

Department of Research and Development, Ganpat University, Mehsana, Gujarat, India.

Graphene quantum dot possesses advantageous characteristics like tunable fluorescence, nanometer size, low cytotoxicity, high biocompatibility enabling them as an ideal material for fluorescence bio-imaging. It exhibits a unique characteristic of DNA cleavage activity enhancer, gene/drug carrier, and anticancer targeting applications. In this article, we discussed the preparation of graphene quantum dot through the bottom-up method. Read More

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Novel natural inhibitors targeting B-RAF(V600E) by computational study.

Bioengineered 2021 Dec;12(1):2970-2983

Department of Orthopaedics, the First Bethune Hospital of Jilin University, Street Xinmin 71, Changchun, China.

The aim of this research was to screen the ZINC15 database to select lead compounds and drug candidates which can inhibit B-RAF (V600E). In order to identify drugs potentially inhibited B-RAF (V600E), numerous modules of Discovery Studio 4.5 were employed. Read More

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December 2021

Identification, Characterization, and Site-Specific Mutagenesis of a Thermostable ω-Transaminase from .

ACS Omega 2021 Jul 25;6(26):17058-17070. Epub 2021 Jun 25.

College of Biotechnology and Pharmaceutical Engineering, Nanjing Tech University, Nanjing 211816, China.

In the present study, we have identified an ω-transaminase (ω-TA) from from the genome database by using two ω-TA sequences (ATA117 Arrmut11 from KNK168 and amine transaminase from NIH2624) as templates in a BLASTP search and motif sequence alignment. The protein sequence of the ω-TA from (TA) shows 38% sequence identity to that of ATA117 Arrmut11. The gene sequence of TA was inserted into pRSF-Duet1 and functionally expressed in BL21(DE3). Read More

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Plant derived active compounds as potential anti SARS-CoV-2 agents: an study.

J Biomol Struct Dyn 2021 Jul 6:1-22. Epub 2021 Jul 6.

Department of Biosciences and Biomedical Engineering, Indian Institute of Technology Indore, Indore, India.

Plants are a valued potential source of drugs for a variety of diseases and are often considered less toxic to humans. We investigated antiviral compounds that may potentially target SARS-CoV-2 antigenic spike (S) and host proteins; angiotensin-converting enzyme2 (ACE2), and transmembrane serine protease2 (TMPRSS2). We scrutinized 36 phytochemicals from 15 Indian medicinal plants known to be effective against RNA viruses molecular docking. Read More

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Prediction and identification of T cell epitopes of COVID-19 with balanced cytokine response for the development of peptide based vaccines.

In Silico Pharmacol 2021 28;9(1):40. Epub 2021 Jun 28.

DS Kothari Central Facility for Interdisciplinary Research, Miranda House, University of Delhi, Delhi, 110007 India.

Recent outbreak of 2019 novel Corona virus poses serious challenge for the global health system. In lieu of paucity of experimental data, tools and the very basic understanding of host immune responses against SARS-CoV-2, well thought effective measures are needed to control COVID-19 pandemic. We have identified specific overlapping antigenic peptide epitopes (OAPE) within the 4 structural proteins of SARS-CoV-2 predictive of triggering robust CD4 and CD8 T cell responses in host using bio-informatics tools (NetMHC4. Read More

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Prediction of compounds with antiosteoporosis activity in L. leaves through approach.

J Basic Clin Physiol Pharmacol 2021 Jun 25;32(4):803-808. Epub 2021 Jun 25.

Department of Pharmacognosy and Phytochemistry, Universitas Airlangga, Surabaya, Indonesia.

Objectives: Estrogen deficiency causes various health problems in postmenopausal women, including osteoporosis. Phytoestrogen emerged as a potential alternative of estrogen with minimum side effects. The aims of this study were to analyze the metabolite profiling results of various extract of L. Read More

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Discovery of new targeting agents against GAPDH receptor for antituberculosis drug delivery.

J Basic Clin Physiol Pharmacol 2021 Jun 25;32(4):715-722. Epub 2021 Jun 25.

Discipline of Pharmaceutical Technology, School of Pharmaceutical Sciences, Universiti Sains Malaysia, Minden, Penang, Malaysia.

Objectives: Tuberculosis (TB) remains a public health concern due to the emergence and evolution of multidrug-resistant strains. To overcome this issue, reinforcing the effectiveness of first line antituberculosis agents using targeted drug delivery approach is an option. Glyceraldehyde-3-Phosphate Dehydrogenase (GADPH), a common virulence factor found in the pathogenic microorganisms has recently been discovered on the cell-surface of , allowing it to be used as a drug target for TB. Read More

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Assessment of Antidiabetic Activity of the Shikonin by Allosteric Inhibition of Protein-Tyrosine Phosphatase 1B (PTP1B) Using State of Art: An In Silico and In Vitro Tactics.

Molecules 2021 Jun 30;26(13). Epub 2021 Jun 30.

Department of Biology, College of Sciences, University of Hail, Hail 81451, Saudi Arabia.

is a multifactorial disease that affects both developing and developed countries and is a major public health concern. Many synthetic drugs are available in the market, which counteracts the associated pathologies. However, due to the propensity of side effects, there is an unmet need for the investigation of safe and effective drugs. Read More

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Spectroscopic and In Silico Studies on the Interaction of Substituted Pyrazolo[1,2-a]benzo[1,2,3,4]tetrazine-3-one Derivatives with c-Myc G4-DNA.

Int J Mol Sci 2021 Jun 2;22(11). Epub 2021 Jun 2.

Department of Chemical and Geological Sciences, University of Cagliari, I-09042 Monserrato, Italy.

Herein we describe a combined experimental and in silico study of the interaction of a series of pyrazolo[1,2-a]benzo[1,2,3,4]tetrazin-3-one derivatives (PBTs) with parallel G-quadruplex (GQ) DNA aimed at correlating their previously reported anticancer activities and the stabilizing effects observed by us on c-myc oncogene promoter GQ structure. Circular dichroism (CD) melting experiments were performed to characterize the effect of the studied PBTs on the GQ thermal stability. CD measurements indicate that two out of the eight compounds under investigation induced a slight stabilizing effect (2-4 °C) on GQ depending on the nature and position of the substituents. Read More

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approach for identification of natural compounds as potential COVID 19 main protease (M) inhibitors.

Virusdisease 2021 Jun 20:1-5. Epub 2021 Jun 20.

Department of Genetics, Maharshi Dayanand University, Rohtak, Haryana 124001 India.

With the recent pandemic outbreak and subsequent worldwide spread of COVID-19 from Wuhan city of China, millions of infections and lakhs of deaths have resulted. No registered therapies have been developed to treat infection with COVID-19. The present study was conducted to evaluate the efficacy of herbal drugs as drug target molecules against COVID-19 by molecular docking. Read More

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L a potential source of traditional medicine: chemometric analysis, and study.

J Biomol Struct Dyn 2021 Jun 21:1-17. Epub 2021 Jun 21.

Postgraduate Department of Zoology, Utkal University, Bhubaneswar, India.

'Mayurbhanj is the ethnic dominant tribal population district in Odisha, India. The triabl's of Mayurbhanj depends on traditional medicines since time immemorial for health-related issues. Due to the imperative ethnic claim of traditional healers, the financial stringency of the patient community and the necessity to produce a better therapeutic effect has led to investigate ethno zoological sources and to find out the biochemical moiety responsible for the healing process. Read More

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Structure-based pharmacophore modeling, virtual screening and simulation studies for the identification of potent anticancerous phytochemical lead targeting cyclin-dependent kinase 2.

J Biomol Struct Dyn 2021 Jun 21:1-18. Epub 2021 Jun 21.

Department of Bioengineering, Integral University, Lucknow, India.

Cyclin-dependent kinases are of critical importance in directing various cell cycle phases making them as potential tumor targets. Cyclin-dependent kinase 2 (CDK2) in particular plays a significant part during cell cycle events and its imbalance roots out tumorogenic environment. Herein, we built a structure-based pharmacophore model complementing the ATP pocket site of CDK2 with four pharmacophoric features, using a series of structures obtained from cluster analysis during MD simulation assessment. Read More

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Virtual screenings of the bioactive constituents of tea, prickly chaff, catechu, lemon, black pepper, and synthetic compounds with the main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE 2) of SARS-CoV-2.

Futur J Pharm Sci 2021 15;7(1):121. Epub 2021 Jun 15.

Department of Pharmacy, International Islamic University Chittagong, Chittagong, 4318 Bangladesh.

Background: COVID-19 has mutation capability, and there are no specific drug therapies that are available to fight or inhibit the proteins of this virus. The present study aims to investigate the binding affinity of the bioactive and synthetic compounds with the main protease (Mpro) enzymes and angiotensin-converting enzyme 2 (ACE 2) by computational approach. PASS prediction, pharmacokinetics, and toxicological properties prediction studies were performed through the Google PASS prediction and Swiss ADME/T website. Read More

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Blocking the interactions between human ACE2 and coronavirus spike glycoprotein by selected drugs: a computational perspective.

Environ Anal Health Toxicol 2021 Jun 14;36(2):e2021010-0. Epub 2021 Jun 14.

Department of Chemistry, Imo State University, Owerri, PMB 2000 Owerri, Imo State, Nigeria.

The coronavirus disease of 2019 (COVID-19) has become a global pandemic with rapid rate of transmission and fatalities worldwide. Scientists have been investigating a host of drugs that may be rechanneled to fight this malaise. Thus, in this current computational study we carried out molecular docking experiments to assess the bridging potentials of some commercial drugs such as chloroquine, hydroxychloroquine, lopinavir, ritonavir, nafamostat, camostat, famotidine, umifenovir, nitazoxanide, ivermectin, and fluvoxamine at the interface between human ACE2 and the coronavirus spike glycoprotein complex. Read More

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Anti-Inflammatory, Thrombolytic and Hair-Growth Promoting Activity of the -Hexane Fraction of the Methanol Extract of Leaves.

Plants (Basel) 2021 May 27;10(6). Epub 2021 May 27.

Department of Pharmacy, BGC Trust University Bangladesh, Chittagong 4381, Bangladesh.

The anti-inflammatory, thrombolytic, and hair growth-promoting activity of the -hexane fraction from the methanol extract of (NFLI) leaves was investigated. NFLI showed significant inhibition of hemolysis and protein denaturation, and exhibited a concentration-dependent thrombolytic activity. When applied topically to mice at concentrations of 10, 1, 0. Read More

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A rational approach to identify inhibitors of Batroxrhagin from .

J Biomol Struct Dyn 2021 Jun 1:1-16. Epub 2021 Jun 1.

Laboratório de Bioinformática e Química Medicinal, Fundação Oswaldo Cruz Rondônia, Porto Velho-RO, Brazil.

venom comprises several types of bioactive molecules, enzymatic and non-enzymatic, among those, Batroxrhagin is the most predominant SVMP P-III enzyme, which are responsible for induction of local and systemic hemorrhage and muscle fibers damage, impairing regeneration. Due to great difficulties in establishing an antibothropic drug, new strategies must be addressed to achieve a more effective and efficient treatment. There are no studies of specific catalytic inhibitors of Batroxrhagin. Read More

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[Study on mechanism of combination of Platycodonis Radix and Lilii Bulbus with homology of medicine and food in treating pneumonia].

Zhongguo Zhong Yao Za Zhi 2021 May;46(10):2403-2412

School of Pharmacy, Jiangxi University of Traditional Chinese Medicine Nanchang 330004, China.

To investigate the potential molecular mechanism of the combination of Platycodonis Radix and Lilii Bulbus with the homology of medicine and food in the treatment of pneumonia by means of network pharmacology and in vitro verification experiment. Under the condition of bioavailability(OB)≥30% and drug-like(DL)≥0.18, the active components of Platycodonis Radix and Lilii Bulbus were screened in TCMSP database; the prediction targets of active components were searched from TCMSP, DrugBank and other databases, and the potential targets of pneumonia were obtained through GeneCards and OMIM database. Read More

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Pharmacophore Modelling-Based Drug Repurposing Approaches for SARS-CoV-2 Therapeutics.

Front Chem 2021 10;9:636362. Epub 2021 May 10.

Department of Bio and Medical Big Data (BK21 Four Program), Research Institute of Natural Science (RINS), Gyeongsang National University (GNU), Jinju, South Korea.

The recent outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused a devastating effect globally with no effective treatment. The swift strategy to find effective treatment against coronavirus disease 2019 (COVID-19) is to repurpose the approved drugs. In this pursuit, an exhaustive computational method has been used on the DrugBank compounds targeting nsp16/nsp10 complex (PDB code: 6W4H). Read More

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Immunotherapy in Acute Myeloid Leukemia: Where We Stand.

Front Oncol 2021 10;11:656218. Epub 2021 May 10.

IRCCS Azienda Ospedaliero-Universitaria di Bologna, Istituto di Ematologia "Seràgnoli", Bologna, Italy.

In the past few years, our improved knowledge of acute myeloid leukemia (AML) pathogenesis has led to the accelerated discovery of new drugs and the development of innovative therapeutic approaches. The role of the immune system in AML development, growth and recurrence has gained increasing interest. A better understanding of immunological escape and systemic tolerance induced by AML blasts has been achieved. Read More

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Exploring directional and fluctuating asymmetry in the human palate during growth.

Am J Phys Anthropol 2021 Aug 11;175(4):847-864. Epub 2021 May 11.

Department of Cultural Heritage, University of Bologna, Ravenna, Italy.

Objectives: Palate morphology is constantly changing throughout an individual's lifespan, yet its asymmetry during growth is still little understood. In this research, we focus on the study of palate morphology by using 3D geometric morphometric approaches to observe changes at different stages of life, and to quantify the impact of directional and fluctuating asymmetry on different areas at different growth stages.

Materials And Methods: The sample consists of 183 individuals (1-72 years) from two identified human skeletal collections of 19th and early 20th Century Italian contexts. Read More

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Regression plane concept for analysing continuous cellular processes with machine learning.

Nat Commun 2021 05 5;12(1):2532. Epub 2021 May 5.

Synthetic and Systems Biology Unit, Biological Research Centre (BRC), Szeged, Hungary.

Biological processes are inherently continuous, and the chance of phenotypic discovery is significantly restricted by discretising them. Using multi-parametric active regression we introduce the Regression Plane (RP), a user-friendly discovery tool enabling class-free phenotypic supervised machine learning, to describe and explore biological data in a continuous manner. First, we compare traditional classification with regression in a simulated experimental setup. Read More

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Rational design and structure-based engineering of alkaline pectate lyase from Paenibacillus sp. 0602 to improve thermostability.

BMC Biotechnol 2021 May 3;21(1):32. Epub 2021 May 3.

Nanfang College of Sun Yat-Sen University, Guangzhou, 510970, China.

Background: Ramie degumming is often carried out at high temperatures; therefore, thermostable alkaline pectate lyase (PL) is beneficial for ramie degumming for industrial applications. Thermostable PLs are usually obtained by exploring new enzymes or reconstructing existing enzyme by rational design. Here, we improved the thermostability of an alkaline pectate lyase (PelN) from Paenibacillus sp. Read More

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12 Survival-related differentially expressed genes based on the TARGET-osteosarcoma database.

Exp Biol Med (Maywood) 2021 Apr 29:15353702211007410. Epub 2021 Apr 29.

Perron Institute for Neurological and Translational Science, QEII Medical Centre, Nedlands, WA 6009, Australia.

The Therapeutically Applicable Research to Generate Effective Treatments (TARGET) project aims to determine molecular changes that drive childhood cancers, including osteosarcoma. The main purpose of the program is to use the open-source database to develop novel, effective, and less toxic therapies. We downloaded TARGET-OS RNA-Sequencing data through R studio and merged the mRNA expression of genes with clinical information (vital status, survival time and gender). Read More

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Effectiveness of Bioactive Compound as Antibacterial and Anti-Quorum Sensing Agent from : An In Silico Study.

Molecules 2021 Apr 23;26(9). Epub 2021 Apr 23.

Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Padjadjaran, Sumedang 45363, Indonesia.

Background: antibiotic resistance encourages the development of new therapies, or the discovery of novel antibacterial agents. Previous research revealed that (Sarang Semut) contain potential antibacterial agents. However, specific proteins inhibited by them have not yet been identified as either proteins targeted by antibiotics or proteins that have a role in the quorum-sensing system. Read More

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