54,252 results match your criteria molecular docking


New pyrimidine and pyrazole-based compounds as potential EGFR inhibitors: Synthesis, anticancer, antimicrobial evaluation and computational studies.

Bioorg Chem 2021 Jun 10;114:105078. Epub 2021 Jun 10.

Pharmaceutical Medicinal Chemistry and Drug Design Department, Faculty of Pharmacy (Girls), Al-Azhar University, Cairo 11754, Egypt.

This study was focused on the synthesis of new pyrimidines 4a,b, 5a,b and pyrazoles 6a, b as ATP mimicking tyrosine kinase inhibitors of the epidermal growth factor receptor (EGFR). The new compounds were assessed as cytotoxic candidates against human breast cancer cells (MCF-7) and hepatocellular carcinoma cells (HepG-2). All the new compounds appeared as more potent cytotoxic agents than erlotinib, while only compound 4a exhibited more potency than 5-flourouracil and 4b analogue was equipotent to it. Read More

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Screen of anti-migraine active compounds from Duijinsan by spectrum-effect relationship analysis and molecular docking.

J Ethnopharmacol 2021 Jun 20:114352. Epub 2021 Jun 20.

Tang Center of Herbal Medicine Research and Department of Anesthesia & Critical Care, University of Chicago, Chicago, IL, 60637, USA. Electronic address:

Ethnopharmacological Relevance: Duijinsan (DJS) is a famous Chinese medicine prescription composed of Radix scutellariae (RS) and Rhei Radix (RRR), which has been mainly used for treating migraine.

Aim Of The Study: This study aimed to uncover the anti-migraine active compounds from DJS and preliminary predicted the pharmacological mechanism by evaluating the spectrum-effect relationship between high-performance liquid chromatography (HPLC) fingerprints and anti-migraine effects of Duijinsan (DJS) extract combined with molecular docking.

Materials And Methods: HPLC and LC-MS were applied for chemical analyses of DJS extracts in different proportions. Read More

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Mechanistic insights on nsSNPs on binding site of renin and cytochrome P450 proteins: A computational perceptual study for pharmacogenomics evaluation.

J Cell Biochem 2021 Jun 23. Epub 2021 Jun 23.

Department of Bioinformatics, Alagappa University, Karaikudi, Tamil Nadu, India.

Past several decades, therapeutic investigations lead to the discovery of numerous antihypertensive drugs. Although it has been proved for their potency, altered efficacy is common norms in several conditions due to genetic variations. Cytochrome P450 plays a crucial role in drug metabolism and responsible for the pharmacokinetic and pharmacodynamic properties of the drug molecules. Read More

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A hypothesis on the capacity of plant odorant-binding proteins to bind volatile isoprenoids based on in silico evidences.

Elife 2021 Jun 23;10. Epub 2021 Jun 23.

Department of Biology, University of Naples Federico II, Naples, Italy.

Volatile organic compounds (VOCs) from 'emitting' plants inform the 'receiving' (listening) plants of impending stresses or simply of their presence. However, the receptors that allow receivers to detect the volatile cue are elusive. Most likely, plants (as animals) have odorant-binding proteins (OBPs), and in fact, a few OBPs are known to bind 'stress-induced' plant VOCs. Read More

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Determination of inhibitor activity of drugs against the COVID-19.

Bratisl Lek Listy 2021 ;122(7):497-506

Background: It is the SARS-CoV-2 virus, one of the most significant diseases of today's world. Due to the high transmission of this disease, studies are ongoing to discover an inhibitor drug that can stop this disease. In this study, inhibitory drugs used for many diseases were tried to stop the SARS-CoV-2 virus. Read More

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January 2021

Dual Function Antimicrobial Loaded Lectin Carrier: A Strategy to Overcome Biomolecular Interference without Detectable Resistance.

Bioconjug Chem 2021 Jun 23. Epub 2021 Jun 23.

Department of Chemistry, School of Chemical & Biotechnology, Shanmugha Arts, Science, Technology & Research Academy (SASTRA) Deemed University, Thanjavur-613401, Tamil Nadu, India.

The disposition of a drug in a biological system may be altered by complex biological fluids; especially, protein binding to drugs influences their activity. Herein, we demonstrated a convenient method involving the noncovalent formulation of butea monosperma seed lectin (BMSL) with an antimicrobial lipid, cationic -acylethanolamine (cNAE) to mitigate the serum protein interference. Fluorescence spectroscopy and molecular docking study revealed that cNAEs readily formed noncovalent complexes with serum protein, bovine serum albumin. Read More

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Kinase inhibitor screening reveals aurora-a kinase is a potential therapeutic and prognostic biomarker of gastric cancer.

J Cell Biochem 2021 Jun 23. Epub 2021 Jun 23.

Department of Physiology and Pharmacology, Drug Research and Development Center (NPDM), Federal University of Ceará, Fortaleza, Brazil.

Gastric cancer is one of the most common and deadly types of cancer in the world, and poor prognosis with treatment failure is widely reported in the literature. In this context, kinases have been considered a relevant choice for targeted therapy in gastric cancer. Here, we explore the antiproliferative and antimigratory effects of the AURKA inhibitor and the prognostic and therapeutic value as a biomarker of gastric cancer. Read More

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A multi-conformational virtual screening approach based on machine learning targeting PI3Kγ.

Mol Divers 2021 Jun 23. Epub 2021 Jun 23.

School of Pharmaceutical Sciences, Jiangnan University, Wuxi, 214122, Jiangsu, China.

Nowadays, more and more attention has been attracted to develop selective PI3Kγ inhibitors, but the unique structural features of PI3Kγ protein make it a very big challenge. In the present study, a virtual screening strategy based on machine learning with multiple PI3Kγ protein structures was developed to screen novel PI3Kγ inhibitors. First, six mainstream docking programs were chosen to evaluate their scoring power and screening power; CDOCKER and Glide show satisfactory reliability and accuracy against the PI3Kγ system. Read More

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Effect of Carvacrol and Thymol on NorA efflux pump inhibition in multidrug-resistant (MDR) Staphylococcus aureus strains.

J Bioenerg Biomembr 2021 Jun 22. Epub 2021 Jun 22.

Laboratory of Semi-Arid Bioprospecting (LABSEMA), Regional University of Cariri-URCA, Crato, Brazil.

Undue exposure to antimicrobials has led to the acquisition and development of sophisticated bacterial resistance mechanisms, such as efflux pumps, which are able to expel or reduce the intracellular concentration of various antibiotics, making them ineffective. Therefore, inhibiting this mechanism is a promising way to minimize the phenomenon of resistance in bacteria. In this sense, the present study sought to evaluate the activity of the Carvacrol (CAR) and Thymol (THY) terpenes as possible Efflux Pump Inhibitors (EPIs), by determining the Minimum Inhibitory Concentration (MIC) and the association of these compounds in subinhibitory concentrations with the antibiotic Norfloxacin and with Ethidium Bromide (EtBr) against strains SA-1199 (wild-type) and SA-1199B (overexpresses NorA) of Staphylococcus aureus. Read More

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Network Pharmacology and Molecular Docking Study on the Potential Mechanism of Yi-Qi-Huo-Xue-Tong-Luo Formula in Treating Diabetic Peripheral Neuropathy.

J Diabetes Res 2021 28;2021:9941791. Epub 2021 May 28.

Graduate School of Anhui University of Chinese Medicine, Hefei, Anhui, China.

Objective: To investigate the potential mechanism of action of Yi-Qi-Huo-Xue-Tong-Luo formula (YQHXTLF) in the treatment of diabetic peripheral neuropathy (DPN).

Methods: Network pharmacology and molecular docking techniques were used in this study. Firstly, the active ingredients and the corresponding targets of YQHXTLF were retrieved using the Traditional Chinese Medicine Systems Pharmacology (TCMSP) platform; subsequently, the targets related to DPN were retrieved using GeneCards, Online Mendelian Inheritance in Man (OMIM), Pharmgkb, Therapeutic Target Database (TTD) and Drugbank databases; the common targets of YQHXTLF and DPN were obtained by Venn diagram; afterwards, the "YQHXTLF Pharmacodynamic Component-DPN Target" regulatory network was visualized using Cytoscape 3. Read More

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Molecular docking studies of α-mangostin, γ-mangostin, and xanthone on peroxisome proliferator-activated receptor gamma diphenyl peptidase-4 enzyme, and aldose reductase enzyme as an antidiabetic drug candidate.

J Adv Pharm Technol Res 2021 Apr-Jun;12(2):196-208. Epub 2021 Apr 27.

Department of Pharmacology and Clinical Pharmacy, School of Pharmacy, Institute Technology Bandung, Bandung, West Java.

α-mangostin, γ-mangostin, and xanthone are some of the marker compounds found in mangosteen ( Linn.) whose activity on several treatment targets including toward the peroxisome proliferator-activated receptor gamma (PPAR-γ) receptors, diphenyl peptidase 4 (DPP-4) enzyme, and aldose reductase enzyme is unknown. Although this plant has been predicted to be used as an alternative antidiabetic treatment, it has been proven through several previous studies. Read More

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Molecular docking studies and ADME-Tox prediction of phytocompounds from as a potential anti-alopecia treatment.

J Adv Pharm Technol Res 2021 Apr-Jun;12(2):132-139. Epub 2021 Apr 27.

Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Sumedang, Indonesia.

Alopecia is a condition in which some or all of the hair from the scalp is lost. One recent preventative measure is the inhibition of the enzyme 5-α-reductase. Inhibition of the enzyme 5-α-reductase converts circulating testosterone to its more potent metabolite, dihydrotestosterone. Read More

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Structure-based virtual screening of bioactive compounds from Indonesian medical plants against severe acute respiratory syndrome coronavirus-2.

J Adv Pharm Technol Res 2021 Apr-Jun;12(2):120-126. Epub 2021 Apr 27.

Department of Clinical Pharmacy, Faculty of Pharmacy, Airlangga University, Surabaya, Indonesia.

Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) is a virus that causes the infectious disease coronavirus disease-2019. Currently, there is no effective drug for the prevention and treatment of this virus. This study aimed to identify secondary metabolites that potentially inhibit the key proteins of SARS-CoV-2. Read More

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Heterologous avian system for quantitative analysis of Syncytin-1 interaction with ASCT2 receptor.

Retrovirology 2021 Jun 22;18(1):15. Epub 2021 Jun 22.

Institute of Molecular Genetics, Czech Academy of Sciences, Vídeňská 1083, 14220, Prague 4, Czech Republic.

Background: Human Syncytin-1 is a placentally-expressed cell surface glycoprotein of retroviral origin. After interaction with ASCT2, its cellular receptor, Syncytin-1 triggers cell-cell fusion and formation of a multinuclear syncytiotrophoblast layer of the placenta. The ASCT2 receptor is a multi-spanning membrane protein containing a protruding extracellular part called region C, which has been suggested to be a retrovirus docking site. Read More

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Structural basis for the binding of a selective inverse agonist AF64394 with the human G-protein coupled receptor 3 (GPR3).

J Biomol Struct Dyn 2021 Jun 23:1-10. Epub 2021 Jun 23.

Department of Pharmaceutical Technology, School of Medical Sciences, Adamas University, Kolkata, India.

The orphan class A G-protein coupled receptor 3 (GPR3) is highly expressed in brain and linked with various neuronal functions, and therefore, expected to play a vital role in the progression of Alzheimer's disease. In view of the lack of its experimental structure, we describe herein the three-dimensional structure and conformational dynamics of GPR3 complexed with the inverse agonist AF64394. The GPR3 model was predicted using the Iterative Threading ASSEmbly Refinement (I-TASSER) method. Read More

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evaluations of the isolated phytosterols from L against BACE1 and MAO drug targets.

J Biomol Struct Dyn 2021 Jun 23:1-9. Epub 2021 Jun 23.

Department of biochemistry, Garden campus, Abdul Wali Khan University, Mardan, Pakistan.

Our previous anti-Alzheimer's studies on crude extracts, essential oils and isolated compounds including β-sitostrol from L, motivated us for further studies against beta amyloid cleaving enzyme 1 (BACE1) and monoamine oxidases (MAO-A), (MAO-B) enzymes. Before performing detailed studies on the compounds using animal models and immunohistochemistry, molecular docking study was performed against three vital enzymes implicated in several neurological disorders including Alzheimer's disease (AD), Parkinson's disease (PD), depression and anxiety to predict their inhibitory potential against important enzymes. Beta amyloid cleaving enzyme 1 (BACE1) is important enzyme that catalyze pathological amyloidogenic pathway of processing amyloid precursor proteins to form neurotoxic amyloid plaques. Read More

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Synthesis, biological evaluation and molecular docking investigation of new sulphonamide derivatives bearing naphthalene moiety as potent tubulin polymerisation inhibitors.

J Enzyme Inhib Med Chem 2021 Dec;36(1):1402-1410

College of Food Science and Technology, Shanghai Ocean University, Shanghai, China.

A new series of sulphonamide derivatives bearing naphthalene moiety were synthesised and evaluated for their antiproliferative and tubulin polymerisation inhibitory activities. These new compounds were evaluated for their antiproliferative activity against MCF-7 and A549 by using CCK-8 method. Among all the tested compounds, compound with naphthalen-1-yl moiety exhibited the most potent antiproliferative activity against MCF-7 and A549 cell line, with IC values of 0. Read More

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December 2021

Cardioprotective Effect of and in Doxorubicin-induced Cardiotoxicity in Rats in vivo: The Role of Dresgenin and Lupeol

Turk J Pharm Sci 2021 06;18(3):271-281

St. Joseph's College of Pharmacy, Department of Pharmacology, Kerala, India

Objectives: The major adverse effect of doxorubicin (DOX) in cancer treatment is cardiac toxicity. Murva is a controversial plant used in the Ayurvedic system, which consist of more than 12 medicinal plant roots found in different parts of India. (MT) is an acceptable source in Murva, whereas (SR) Schult & Schult. Read More

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Synthesis and fungicidal activity of novel 2-(2-alkylthio-6-phenylpyrimidin-4-yl)-1H-benzimidazoles.

Bioorg Med Chem Lett 2021 Jun 19:128210. Epub 2021 Jun 19.

College of Chemistry and Material Science, Shandong Agricultural University, Tai'an 271018, China.

With the aim of exploring new benzimidazole derivative with high fungicidal activity, a series of novel 2-(2-(alkylthio)-6- phenylpyrimidin-4-yl)-1H-benzimidazoles were designed and synthesized, and their in vitro fungicidal activities were evaluated. Compounds 5a, 5f, 5g, 5h, 5i and 5l exhibited excellent fungicidal activities against Botrytis cinerea, and 5c, 5f, 5h, 5i and 5l displayed notable fungicidal activities against Sclerotinia sclerotiorum. Among them, compound 5i (R = fluorine, R = benzyl) displayed the best activity towards the two tested fungi. Read More

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Dye degradation, antibacterial and in-silico analysis of Mg/cellulose-doped ZnO nanoparticles.

Int J Biol Macromol 2021 Jun 19. Epub 2021 Jun 19.

Department of Physics, Riphah Institute of Computing and Applied Sciences (RICAS), Riphah International University, 14 Ali Road, Lahore, Pakistan.

Various concentrations of Mg into fixed amount of cellulose nanocrystals (CNC)-doped ZnO were synthesized using facile chemical precipitation. The aim of present study is to remove dye degradation of methylene blue (MB) and bactericidal behavior with synthesized product. Phase constitution, functional group analysis, optical behavior, elemental composition, morphology and microstructure were examined using XRD, FTIR, UV-Vis spectrophotometer, EDS and HR-TEM. Read More

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Insights into the Catalytic Mechanism of a Novel XynA and Structure-Based Engineering for Improving Bifunctional Activities.

Biochemistry 2021 Jun 22. Epub 2021 Jun 22.

Guangdong Key Laboratory for Translational Cancer Research of Chinese Medicine, Joint Laboratory for Translational Cancer Research of Chinese Medicine of the Ministry of Education of the People's Republic of China, International Institute for Translational Chinese Medicine, Guangzhou University of Chinese Medicine, Guangzhou, Guangdong 510006, China.

Xylan and cellulose are the two major constituents of numerous types of lignocellulose. The bifunctional enzyme that exhibits xylanase/cellulase activity has attracted a great deal of attention in biofuel production. Previously, a thermostable GH10 family enzyme (XynA) from sp. Read More

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Computational Investigation Identified Potential Chemical Scaffolds for Heparanase as Anticancer Therapeutics.

Int J Mol Sci 2021 May 18;22(10). Epub 2021 May 18.

Division of Life Sciences, Department of Bio & Medical Big Data (BK4 Program), Research Institute of Natural Science (RINS), Gyeongsang National University (GNU), 501 Jinju-daero, Jinju 52828, Korea.

Heparanase (Hpse) is an endo-β-D-glucuronidase capable of cleaving heparan sulfate side chains. Its upregulated expression is implicated in tumor growth, metastasis and angiogenesis, thus making it an attractive target in cancer therapeutics. Currently, a few small molecule inhibitors have been reported to inhibit Hpse, with promising oral administration and pharmacokinetic (PK) properties. Read More

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Selected using bioinformatics and molecular docking analyses, PHA-793887 is effective against osteosarcoma.

Aging (Albany NY) 2021 Jun 21;13. Epub 2021 Jun 21.

Department of Orthopaedics, The First Hospital of Jilin University, Changchun, China.

To identify novel prognostic and therapeutic targets for osteosarcoma patients, we compared the gene expression profiles of osteosarcoma and control tissues from the GSE42352 dataset in the Gene Expression Omnibus. Differentially expressed genes were subjected to Gene Ontology, Kyoto Encyclopedia of Genes and Genomes, Gene Set Enrichment and protein-protein interaction network analyses. Survival curve analyses indicated that osteosarcoma patients with lower mRNA levels of cyclin-dependent kinase 1 () and topoisomerase II alpha had better prognoses. Read More

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The isolation of high-affinity ssDNA aptamer for the detection of ribavirin in chicken.

Anal Methods 2021 Jun 22. Epub 2021 Jun 22.

State Key Laboratory of Food Science and Technology, Jiangnan University, Wuxi 214122, China. and School of Food Science and Technology, Jiangnan University, Wuxi 214122, China and International Joint Laboratory on Food Safety, Jiangnan University, Wuxi 214122, China and National Engineering Research Center for Functional Food, Jiangnan University, China.

The abuse of ribavirin, an antiviral drug, in poultry breeding can cause quality degradation and drug resistance. So it is of great importance to establish a simple and effective method for detecting ribavirin in foods. In this work, aptamers that could especially bind to ribavirin with high affinity were obtained by the Capture-SELEX method. Read More

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Integrated docking and enhanced sampling-based selection of repurposing drugs for SARS-CoV-2 by targeting host dependent factors.

J Biomol Struct Dyn 2021 Jun 22:1-12. Epub 2021 Jun 22.

Prescience Insilico Private Limited, Bangalore, India.

Since the onset of global pandemic, the most focused research currently in progress is the development of potential drug candidates and clinical trials of existing FDA approved drugs for other relevant diseases, in order to repurpose them for the COVID-19. At the same time, several high throughput screenings of drugs have been reported to inhibit the viral components during the early course of infection but with little proven efficacies. Here, we investigate the drug repurposing strategies to counteract the coronavirus infection which involves several potential targetable host proteins involved in viral replication and disease progression. Read More

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Structural insights of the conserved "priming loop" of hepatitis B virus pre-genomic RNA.

J Biomol Struct Dyn 2021 Jun 22:1-13. Epub 2021 Jun 22.

Basic Research Laboratory, National Cancer Institute, Frederick, MD, USA.

Initiation of protein-primed (-) strand DNA synthesis in hepatitis B virus (HBV) requires interaction of the viral polymerase with a -acting regulatory signal, designated epsilon (ε), located at the 5'-end of its pre-genomic RNA (pgRNA). Binding of polymerase to ε is also necessary for pgRNA encapsidation. While the mechanistic basis of this interaction remains elusive, mutagenesis studies suggest its internal 6-nt "priming loop" provides an important structural contribution. Read More

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Binding of RuCp complexes with human apo-transferrin: fluorescence spectroscopy and molecular docking methods.

Biometals 2021 Jun 22. Epub 2021 Jun 22.

Centro de Química Estrutural, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016, Lisboa, Portugal.

The interaction between human serum transferrin (hTf) and three promising organometallic Ru (II)- (η-CH) derived complexes, that have already shown strong in vitro cytotoxicity towards human cancer cell lines, has been investigated using fluorescence spectroscopic techniques. The results suggested that the formation of Ru-hTf systems involves a dynamic collision. The binding process occurs spontaneously (ΔG < 0), mainly driven by hydrophobic interactions. Read More

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Immunoinformatics prediction of potential B-cell and T-cell epitopes as effective vaccine candidates for eliciting immunogenic responses against Epstein-Barr virus.

Biomed J 2021 Jun 18. Epub 2021 Jun 18.

Molecular Bio-computation and Drug Design Laboratory, School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban, South Africa. Electronic address:

Background: The ongoing search for viable treatment options to curtail Epstein Barr Virus (EBV) pathogenicity has necessitated a paradigmatic shift towards the design of peptide-based vaccines. Potential B-cell and T-cell epitopes were predicted for nine antigenic EBV proteins that mediate epithelial cell-attachment and spread, capsid self-assembly, DNA replication and processivity.

Methods: Predictive algorithms incorporated in the Immune Epitope Database (IEDB) resources were used to determine potential B-cell epitopes based on their physicochemical attributes. Read More

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Novel pyrrolizines bearing 3,4,5-trimethoxyphenyl moiety: design, synthesis, molecular docking, and biological evaluation as potential multi-target cytotoxic agents.

J Enzyme Inhib Med Chem 2021 Dec;36(1):1313-1333

Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah, Saudi Arabia.

In the present study, two new series of pyrrolizines bearing 3,4,5-trimethoxyphenyl moiety were designed, synthesised, and evaluated for their cytotoxic activity. The benzamide derivatives showed higher cytotoxicity than their corresponding Schiff bases . Compounds ,, also inhibited the growth of MCF-7/ADR cells with IC in the range of 0. Read More

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December 2021

Anti-diabetic potential of Masclura tricuspidata leaves: Prenylated isoflavonoids with α-glucosidase inhibitory and anti-glycation activity.

Bioorg Chem 2021 Jun 16;114:105098. Epub 2021 Jun 16.

College of Pharmacy, Chungbuk National University, Cheongju 28160, Republic of Korea. Electronic address:

Investigation of chemical constituents of Masclura tricuspidata leaves resulted in the isolation of 47 isoflavonoids possessing prenyl groups with different numbers and structures. Among them, sixteen compounds named cudracusisoflavones A-P (1-16) were first isolated from nature. The isoflavonoids isolated from M. Read More

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