601 results match your criteria drug-likeness study


In-silico pharmacophoric and molecular docking-based drug discovery against the Main Protease (Mpro) of SARS-CoV-2, a causative agent COVID-19.

Pak J Pharm Sci 2020 Nov;33(6):2697-2705

Centre for Agricultural Biochemistry and Biotechnology (CABB), University of Agriculture Faisalabad (UAF), Faisalabad, Pakistan.

COVID-19 (Coronavirus Disease 2019) caused by a novel 'SARS-CoV-2' virus resulted in public health emergencies across the world. An effective vaccine to cure this virus is not yet available, thus requires concerted efforts at various scales. In this study, we employed Computer-Aided Drug Design (CADD) based approach to identify the drug-like compounds - inhibiting the replication of the main protease (M) of SARS-CoV-2. Read More

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November 2020

Design, synthesis, and molecular docking of some novel tacrine based cyclopentapyranopyridin- and tetrahydropyranoquinolin-kojic acid derivatives as anti-acetylcholinesterase agents.

Chem Biodivers 2021 Apr 16. Epub 2021 Apr 16.

Hamadan University of Medical Sciences Medical Sciences, Medicinal Chemistry, Shahid fahmideh, 081, hamedan, IRAN (ISLAMIC REPUBLIC OF).

A novel series of tacrine based cyclopentapyranopyridin- and tetrahydropyranoquinolin-kojic acid derivatives were designed, synthesized, and evaluated as anti-cholinesterase agents. The chemical structures of all target compounds were characterized by 1H-NMR, 13C-NMR, and elemental analyses. The synthesized compounds mostly inhibited acetylcholinesterase enzyme (AChE) with IC50 values of 4. Read More

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Cytotoxicity of Moringa oleifera fruits on human liver cancer and molecular docking analysis of bioactive constituents against caspase-3 enzyme.

J Food Biochem 2021 Apr 15:e13720. Epub 2021 Apr 15.

King Abdullah Institute for Nanotechnology, King Saud University, Riyadh, Saudi Arabia.

Moringa oleifera is an excellent source of phenolics and flavonoids comprise various pharmacological activities. The fourth widespread leading cause of the patients' death is liver cancer. This study was formulated to perform the antiproliferative activity of Moringa oleifera fruit (MOF) extract on human liver cancer HepG2 cells and computational validation of cell death. Read More

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mTOR/EGFR/iNOS/MAP2K1/FGFR/TGFB1 Are Druggable Candidates for N-(2,4-Difluorophenyl)-2',4'-Difluoro-4-Hydroxybiphenyl-3-Carboxamide (NSC765598), With Consequent Anticancer Implications.

Front Oncol 2021 26;11:656738. Epub 2021 Mar 26.

PhD Program for Cancer Molecular Biology and Drug Discovery, College of Medical Science and Technology, Taipei Medical University and Academia Sinica, Taipei, Taiwan.

Background: The application of computational and multi-omics approaches has aided our understanding of carcinogenesis and the development of therapeutic strategies. NSC765598 is a novel small molecule derivative of salicylanilide. This study aims to investigate the ligand-protein interactions of NSC765598 with its potential targets and to evaluate its anticancer activities

Methods: We used multi-computational tools and clinical databases, respectively, to identify the potential drug target for NSC765598 and analyze the genetic profile and prognostic relevance of the targets in multiple cancers. Read More

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Rational design of flavonoid based potential inhibitors targeting SARS-CoV 3CL protease for the treatment of COVID-19.

J Mol Struct 2021 Aug 7;1237:130380. Epub 2021 Apr 7.

Department of Biotechnology, Lovely Professional University, Phagwara-144411, Punjab, India.

The current outbreak of Coronavirus Disease 2019 (COVID-19) pandemic has reported thousands of deaths worldwide due to the rapid transmission rate and the lack of antiviral drugs and vaccinations. There is an urgent need to develop potential antiviral drug candidates for the prevention of COVID-19 infection. In the present study, a series of potential inhibitors targeting SARS-CoV 3CL protease were rationally designed by incorporating gamma lactam ring, and various fluoro substituted heterocyclic ring systems to the flavonoid scaffold. Read More

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Novel 1,2,4-oxadiazole-chalcone/oxime hybrids as potential antibacterial DNA gyrase inhibitors: Design, synthesis, ADMET prediction and molecular docking study.

Bioorg Chem 2021 Apr 1;111:104885. Epub 2021 Apr 1.

Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Sohag University, 82524 Sohag, Egypt. Electronic address:

New antibacterial drugs are urgently needed to tackle the rapid rise in multi-drug resistant bacteria. DNA gyrase is a validated target for the development of new antibacterial drugs. Thus, in the present investigation, a novel series of 1,2,4-oxadiazole-chalcone/oxime (6a-f) and (7a-f) were synthesized and characterized by IR, NMR (H and C) and elemental analyses. Read More

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Identification of novel multitarget antitubercular inhibitors against mycobacterial peptidoglycan biosynthetic Mur enzymes by structure-based virtual screening.

J Biomol Struct Dyn 2021 Apr 7:1-12. Epub 2021 Apr 7.

School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi, India.

Current therapeutic strategies for several diseases, including infection, have evolved from an initial single-target treatment to a multitarget one. A multitarget antitubercular drugs targeting different mycobacterial proteins are more effective at suppressing bacterial growth. In this study, a high throughput virtual screening was performed to identify hits to the potential antitubercular multitarget: murA, murB, murC, murD, murE, murF, murG and murI from that is involved in peptidoglycan biosynthesis. Read More

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Discovery of novel Staphylococcus aureus penicillin binding protein 2a inhibitors by multistep virtual screening and biological evaluation.

Bioorg Med Chem Lett 2021 Apr 1;41:128001. Epub 2021 Apr 1.

Department of Infectious Diseases, The First Affiliated Hospital of Anhui Medical University, Hefei, Anhui 230032, China; Institute of Bacterial Resistance, Anhui Medical University, Hefei, Anhui 230032, China. Electronic address:

Penicillin-binding protein 2a (PBP2a) is an essential protein involved in the resistance to β-lactam antibiotics acquired by methicillin-resistant Staphylococcus aureus (MRSA) and is a potential antibacterial target. In the current study, we employed a strategy that combined virtual screening with biological evaluation to discover novel inhibitors of PBP2a. In this investigation, a hybrid virtual screening method, consisting of drug-likeness evaluation (Lipinski's Rule of Five and ADMET) and rigid (LibDock) and semi-flexible (CDOCKER) docking-based virtual screenings, was used for retrieving novel PBP2a inhibitors from commercially available chemical databases. Read More

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Alkaloids Used as Medicines: Structural Phytochemistry Meets Biodiversity-An Update and Forward Look.

Molecules 2021 Mar 25;26(7). Epub 2021 Mar 25.

Research Group 'Pharmacognosy and Phytotherapy', UCL School of Pharmacy, University of London, 29-39 Brunswick Sq., London WC1N 1AX, UK.

Selecting candidates for drug developments using computational design and empirical rules has resulted in a broad discussion about their success. In a previous study, we had shown that a species' abundance [as expressed by the GBIF (Global Biodiversity Information Facility)] dataset is a core determinant for the development of a natural product into a medicine. Our overarching aim is to understand the unique requirements for natural product-based drug development. Read More

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Identification of Potential SARS-CoV-2 Main Protease and Spike Protein Inhibitors from the Genus : An In Silico Study for Drug Development.

Molecules 2021 Mar 21;26(6). Epub 2021 Mar 21.

Department of Pharmacognosy, Faculty of Pharmacy, Sohag University, Nasr City, Sohag 82524, Egypt.

Severe acute respiratory syndrome coronavirus (SARS-CoV-2) disease is a global rapidly spreading virus showing very high rates of complications and mortality. Till now, there is no effective specific treatment for the disease. is a rich source of isolated phytoconstituents that have an enormous range of biological activities. Read More

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Structure-Based Virtual Screening Identifies Multiple Stable Binding Sites at the RecA Domains of SARS-CoV-2 Helicase Enzyme.

Molecules 2021 Mar 7;26(5). Epub 2021 Mar 7.

Department of Biology, College of Science, United Arab Emirates University, Al Ain 15551, United Arab Emirates.

With the emergence and global spread of the COVID-19 pandemic, the scientific community worldwide has focused on search for new therapeutic strategies against this disease. One such critical approach is targeting proteins such as helicases that regulate most of the SARS-CoV-2 RNA metabolism. The purpose of the current study was to predict a library of phytochemicals derived from diverse plant families with high binding affinity to SARS-CoV-2 helicase (Nsp13) enzyme. Read More

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Rutin and flavone analogs as prospective SARS-CoV-2 main protease inhibitors: In silico drug discovery study.

J Mol Graph Model 2021 Mar 20;105:107904. Epub 2021 Mar 20.

Molecular Genetics and Genome Mapping Laboratory, Genome Mapping Department, Agricultural Genetic Engineering Research Institute (AGERI), Agricultural Research Center (ARC), Giza, 12619, Egypt. Electronic address:

Coronavirus disease 2019 (COVID-19) is a new pandemic characterized by quick spreading and illness of the respiratory system. To date, there is no specific therapy for Severe Acute Respiratory Syndrome coronavirus 2 (SARS-CoV-2). Flavonoids, especially rutin, have attracted considerable interest as a prospective SARS-CoV-2 main protease (M) inhibitor. Read More

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Discovery of potent Covid-19 main protease inhibitors using integrated drug-repurposing strategy.

Biotechnol Appl Biochem 2021 Apr 1. Epub 2021 Apr 1.

Department of Biotechnology, School of Bio-Sciences and Technology, Vellore Institute of Technology, Vellore, India.

The emergence and rapid spreading of novel SARS-CoV-2 across the globe represent an imminent threat to public health. Novel antiviral therapies are urgently needed to overcome this pandemic. Given the significant role of the main protease of Covid-19 for virus replication, we performed a drug-repurposing study using the recently deposited main protease structure, 6LU7. Read More

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Pharmacoinformatics-based identification of transmembrane protease serine-2 inhibitors from Morus Alba as SARS-CoV-2 cell entry inhibitors.

Mol Divers 2021 Mar 30. Epub 2021 Mar 30.

Division of Pharmacy and Optometry, School of Health Sciences, Faculty of Biology, Medicine and Health, University of Manchester, Manchester, UK.

Transmembrane protease serine-2 (TMPRSS2) is a cell-surface protein expressed by epithelial cells of specific tissues including those in the aerodigestive tract. It helps the entry of novel coronavirus (n-CoV) or Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) in the host cell. Successful inhibition of the TMPRSS2 can be one of the crucial strategies to stop the SARS-CoV-2 infection. Read More

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The molecular interaction of human anti-apoptotic proteins and ADMET, drug-likeness and toxicity computation of N-cyclohexylmethacrylamide.

Drug Chem Toxicol 2021 Mar 26:1-8. Epub 2021 Mar 26.

Department of Electrical Electronics Engineering, Kırşehir Ahi Evran University, Kırsehir, Turkey.

Cancer is an uncontrolled growth of normal cells and apoptosis has an important role in cancer progression and cancer treatment. Antiapoptotic proteins are overexpressed in several tumors including breast, brain, lung cancer cells. The protein-ligand interaction has a critical role in drug designing. Read More

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Solidagenone acts on promastigotes of L. amazonensis by inducing apoptosis-like processes on intracellular amastigotes by IL-12p70/ROS/NO pathway activation.

Phytomedicine 2021 May 3;85:153536. Epub 2021 Mar 3.

State University of Londrina (UEL/PR), Laboratory of Immunoparasitology, Londrina, Paraná, Brazil. Electronic address:

Background: Leishmaniasis is a neglected tropical disease caused by protozoan parasites of the Leishmania genus. Currently, the treatment has limited effectiveness and high toxicity, is expensive, requires long-term treatment, induces significant side effects, and promotes drug resistance. Thus, new therapeutic strategies must be developed to find alternative compounds with high efficiency and low cost. Read More

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Hepatoprotective effect of selected isoandrographolide derivatives on steatotic HepG2 cells and High Fat Diet fed rats.

Eur J Pharmacol 2021 May 20;899:174056. Epub 2021 Mar 20.

Department of Plant Biology & Biotechnology, Loyola College, Chennai, Tamil Nadu, 600034, India.

Non-alcoholic Fatty Liver Disease (NAFLD) is one of the growing epidemics of the globe. This study was aimed to evaluate the anti-NAFLD effect of selected IAN derivatives using in silico, in vitro and in vivo models. In silico tools viz. Read More

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The mechanism of Bushen Huoxue decoction in treating intervertebral disc degeneration based on network pharmacology.

Ann Palliat Med 2021 Mar 16. Epub 2021 Mar 16.

Department of Bone Traumatology, Affiliated Hospital of Hunan Academy of Chinese Medicine, Changsha, China.

Background: This study aimed to explore the mechanism of Bushen Huoxue decoction (BHD) in treating intervertebral disc degeneration using the network pharmacology method.

Methods: Using of oral bioavailability >30% and drug-likeness >0.18 as the screening standards, the effective components and targets of BHD were retrieved from the TCMSP database and the BATMANTCM database. Read More

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On the search for COVID-19 therapeutics: identification of potential SARS-CoV-2 main protease inhibitors by virtual screening, pharmacophore modeling and molecular dynamics.

J Biomol Struct Dyn 2021 Mar 22:1-14. Epub 2021 Mar 22.

Drug Design and Discovery Lab, Zewail City of Science and Technology, Giza, Egypt.

COVID-19 also known as SARS-CoV-2 outbreak in late 2019 and its worldwide pandemic spread has taken the world by surprise. The minute-to-minute increasing coronavirus cases (>85 M) and progressive deaths (≈1.8 M) calls for finding a cure to this devastating pandemic. Read More

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Network Pharmacology and Pharmacological Evaluation Reveals the Mechanism of the in Suppressing Hepatocellular Carcinoma.

Front Pharmacol 2021 4;12:618522. Epub 2021 Mar 4.

Department of Medical Technology, Faculty of Associated Medical Sciences, Chiang Mai University, Chiang Mai, Thailand.

L. (SO) is a well-known traditional Chinese medicine (TCM), commonly applied to treat complex diseases, such as anticancer, antibacterial, antiviral, anti-inflammatory, anti-oxidant and hemostatic effects. Especially, it has been reported to exert anti-tumor effect in various human cancers. Read More

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Structural simplification of evodiamine: Discovery of novel tetrahydro-β-carboline derivatives as potent antitumor agents.

Bioorg Med Chem Lett 2021 Mar 17;40:127954. Epub 2021 Mar 17.

School of Pharmacy, Second Military Medical University, 325 Guohe Road, Shanghai 200433, China. Electronic address:

Natural products (NPs) have played a crucial role in the discovery and development of antitumor drugs. However, the high structural complexity of NPs generally results in unfavorable physicochemical profiles and poor drug-likeness. A powerful strategy to tackle this obstacle is the structural simplification of NPs by truncating nonessential structures. Read More

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Phytochemicals of spp. as Potential Inhibitors of the SARS-CoV-2 Main Protease: Molecular Docking and Drug-Likeness Study.

Evid Based Complement Alternat Med 2021 27;2021:8814890. Epub 2021 Feb 27.

Biology Department, Al-Ula Branch, Taibah University, Medina, Saudi Arabia.

Background: The outbreak of coronavirus disease 2019 (COVID-19) induced by the novel coronavirus severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) originated in China and spread to cover the entire world with an ongoing pandemic. The magnitude of the situation and the fast spread of the new and deadly virus, as well as the lack of specific treatment, led to a focus on research to discover new therapeutic agents.

Aim: In this study, we explore the potential inhibitory effects of some active polyphenolic constituents of spp. Read More

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February 2021

Flavonoid content of the Libyan : isolation, identification, electronic chemical reactivity, drug likeness, docking, and MD study.

J Biomol Struct Dyn 2021 Mar 9:1-16. Epub 2021 Mar 9.

Department of Chemistry, Faculty of Science, University of Benghazi, Benghazi, Libya.

In this work, an attempt to identify the flavonoid content of the Libyan led to the isolation of three flavonoids 7,8-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one(GE-001), 5,7-dihydroxy-2-(3-hydroxy-4-methoxy phenyl)-4H-chromen-4-one (GE-002) and 5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one (GE-003), the isolated compounds were characterized using H and C-NMR techniques. A further DFT study at ωB97-XD with 6-311++G** basis set in water was conducted to calculate the isolated compounds' global and local reactivity descriptors and Fukui indices along with their antioxidant activity. The drug-likeness and bioactivity properties of the isolated compounds were estimated and discussed. Read More

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Exploring the mechanism of PingTang No.5 capsule on nonalcoholic fatty liver disease through network pharmacology and experimental validation.

Biomed Pharmacother 2021 Jun 5;138:111408. Epub 2021 Mar 5.

Traditional Chinese Medicine research studio, The First Affiliated Hospital of Xiamen University, Xiamen 361000, China. Electronic address:

PingTang No.5 capsule (PT5), a modified Traditional Chinese Medicine (TCM) formula of Zexie Decoction, is used to treat patients with lipid metabolism disorders in our hospital. The present study was designed to investigate the mechanisms of PT5 in treating non-alcoholic fatty liver disease (NAFLD). Read More

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Determination of Potential Drug Candidate Molecules of the for COVID-19 Treatment.

Curr Pharmacol Rep 2021 Mar 2:1-7. Epub 2021 Mar 2.

Department of Plant Protection, Faculty of Agriculture, Kırsehir Ahi Evran University, Kırşehir, Turkey.

The novel human coronavirus was firstly emerged in December 2019 in Wuhan, China, and has spread rapidly around the world. There is no known specific effective treatment of COVID-19. The most commonly used agents against this disease both in Turkey and around the world include chloroquine, hydroxychloroquine, lopinavir/ritonavir, favipiravir, and remdesivir. Read More

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Investigation of Potential Antioxidant, Thrombolytic and Neuropharmacological Activities of Leaves Using Experimental and In Silico Approaches.

Molecules 2021 Feb 12;26(4). Epub 2021 Feb 12.

Laboratory of Veterinary Pharmacokinetics and Pharmacodynamics, College of Veterinary Medicine, Kyungpook National University, Daegu 41566, Korea.

The leaves of are traditionally used in Bangladesh for the treatment of different chronic ailments. The purpose of this study was to explore in vitro antioxidant, thrombolytic activities, and in vivo neuropharmacological effects of methanolic extract of (MEHA) leaves. Antioxidant activity of MEHA was assessed by a DPPH free radical scavenging assay and total phenolics content, total flavonoids content were also measured. Read More

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February 2021

Acacetin and pinostrobin as a promising inhibitor of cancer-associated protein kinases.

Food Chem Toxicol 2021 Feb 26;151:112091. Epub 2021 Feb 26.

Bioprospection and Product Development Division, CSIR-Central Institute of Medicinal and Aromatic Plants, Lucknow, 226015, Uttar Pradesh, India; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, Uttar Pradesh, India. Electronic address:

Protein kinases associated with cancer genes play vital role in angiogenesis, invasion, motility, proliferation, and survival. Therefore, cancer prevention/treatment, targeting kinases with phytochemicals could be a promising approach. Given potential of phytochemicals in modulating cancer-associated kinases, present study aims to find inhibitory prospects of selected flavonoids for cancer-chemoprevention/treatment. Read More

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February 2021

[Prediction of anti-liver fibrosis effect of Piperis Longi Fructus based on network pharmacology].

Zhongguo Zhong Yao Za Zhi 2021 Feb;46(4):845-854

School of Pharmacy,Wannan Medical College Wuhu 241002,China.

Network pharmacology and liver fibrosis(LF) model in vitro were used to analyze the underly mechanism of anti-liver fibrosis effect that induced by Piperis Longi Fructus and its major active compounds. TCMSP and TCMIP were used to search for the chemical constituents of Piperis Longi Fructus, as well as the oral bioavailability(OB), drug-likeness(DL), intercellular permeability of intestinal epithelial cells(Caco-2) and Drug-likeness grading were set as limiting conditions. The related target genes of Piperis Longi Fructus were queried by TCMSP database, while related targets of LF were screened by GeneCards databases. Read More

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February 2021

Estimation of drug-likeness properties of GC-MS separated bioactive compounds in rare medicinal using molecular docking technique and SwissADME in silico tools.

Authors:
Hakani D Sympli

Netw Model Anal Health Inform Bioinform 2021 24;10(1):14. Epub 2021 Feb 24.

Department of Biotechnology, School of Biosciences, Assam Don Bosco University, Tapesia, Kamarkuchi, Sonapur, Assam 782402 India.

The main aim of the paper was to determine bioactive compounds in extracts using gas chromatographic technique and to investigate their drug-likeness potential using molecular docking algorithm and ADME studies on the recent intractable disease, for example, SARS-CoV-2. sample was prepared for GC-MS analysis. The peak components were identified based on the NIST Library. Read More

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February 2021

A molecular modelling approach for identifying antiviral selenium-containing heterocyclic compounds that inhibit the main protease of SARS-CoV-2: an in silico investigation.

Brief Bioinform 2021 03;22(2):1476-1498

Nutrition and Food Science at the University of Vigo (Spain).

Coronavirus disease 2019 (COVID-19), an infectious disease caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has been declared a global pandemic by the World Health Organization, and the situation worsens daily, associated with acute increases in case fatality rates. The main protease (Mpro) enzyme produced by SARS-CoV-2 was recently demonstrated to be responsible for not only viral reproduction but also impeding host immune responses. The element selenium (Se) plays a vital role in immune functions, both directly and indirectly. Read More

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