Search Results - "Molecular Modelling"

Molecular modeling studies on the interactions of 7-methoxytacrine-4-pyridinealdoxime, 4-PA, 2-PAM, and obidoxime with VX-inhibited human acetylcholinesterase: a near attack conformation approach by Jorge Alberto Valle da Silva, Eugenie Nepovimova, Teodorico Castro Ramalho, Kamil Kuca, Tanos Celmar Costa França

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Multipotent cholinesterase/monoamine oxidase inhibitors for the treatment of Alzheimer’s disease: design, synthesis, biochemical evaluation, ADMET, molecular modeling, and QSAR analysis of novel donepezil-pyridyl hybrids by Bautista-Aguilera OM, Esteban G, Chioua M, Nikolic K, Agbaba D, Moraleda I, Iriepa I, Soriano E, Samadi A, Unzeta M, Marco-Contelles J

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Repurposing of Some Natural Product Isolates as SARS-COV-2 Main Protease Inhibitors via In Vitro Cell Free and Cell-Based Antiviral Assessments and Molecular Modeling Approaches by Hossam M. Abdallah, Ali M. El-Halawany, Alaa Sirwi, Amr M. El-Araby, Gamal A. Mohamed, Sabrin R. M. Ibrahim, Abdulrahman E. Koshak, Hani Z. Asfour, Zuhier A. Awan, Mahmoud A. Elfaky

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Corrigendum: Navigating bioactivity space in anti-tubercular drug discovery through the deployment of advanced machine learning models and cheminformatics tools: a molecular modeling based retrospective study by Ratul Bhowmik, Ravi Kant, Ajay Manaithiya, Daman Saluja, Bharti Vyas, Ranajit Nath, Kamal A. Qureshi, Seppo Parkkila, Seppo Parkkila, Ashok Aspatwar

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Charge-Transfer Complex of Linifanib with 2,3-dichloro-3,5-dicyano-1,4-benzoquinone: Synthesis, Spectroscopic Characterization, Computational Molecular Modelling and Application in the Development of Novel 96-microwell Spectrophotometric Assay by Darwish IA, Khalil NY, Alsaif NA, Herqash RN, Sayed AYA, Abdel-Rahman HM

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<i>Boesenbergia rotunda</i> and Its Pinostrobin for Atopic Dermatitis: Dual 5-Lipoxygenase and Cyclooxygenase-2 Inhibitor and Its Mechanistic Study through Steady-State Kinetics and Molecular Modeling by Desy Liana, Chatchakorn Eurtivong, Anuchit Phanumartwiwath

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One-Pot Synthesis and Molecular Modeling Studies of New Bioactive Spiro-Oxindoles Based on Uracil Derivatives as SARS-CoV-2 Inhibitors Targeting RNA Polymerase and Spike Glycoprotein by Samar A. El-Kalyoubi, Ahmed Ragab, Ola A. Abu Ali, Yousry A. Ammar, Mohamed G. Seadawy, Aya Ahmed, Eman A. Fayed

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Sukkari dates seed improves type-2 diabetes mellitus-induced memory impairment by reducing blood glucose levels and enhancing brain cholinergic transmission: In vivo and molecular modeling studies by Vasudevan Mani, Minhajul Arfeen, Hamdoon A. Mohammed, Hossam A. Elsisi, Sultan Sajid, Yasser Almogbel, Maha Aldubayan, Muralikrishnan Dhanasekaran, Ahmad Alhowail

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Molecular modeling based approach, design synthesis and cytotoxic activity of 7-chloro-4-(2,5-dioxo-4-substitutedarylidine) piperazinoquinoline a hybrid pharmacophore, targeting EGFR, Tyrosine Kinase by Enayat Ibrahim Aly

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Design, synthesis, molecular modeling and biological evaluation of novel Benzoxazole-Benzamide conjugates via a 2-Thioacetamido linker as potential anti-proliferative agents, VEGFR-2 inhibitors and apoptotic inducers by Ibrahim H. Eissa, Radwan El-Haggar, Mohammed A. Dahab, Marwa F. Ahmed, Hazem A. Mahdy, Reem I. Alsantali, Alaa Elwan, Nicolas Masurier, Samar S. Fatahala

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New pyrazolyl-thiazolidinone/thiazole derivatives as celecoxib/dasatinib analogues with selective COX-2, HER-2 and EGFR inhibitory effects: design, synthesis, anti-inflammatory/anti-proliferative activities, apoptosis, molecular modelling and ADME studies by Wael A. A. Fadaly, Taha H. Zidan, Nesma M. Kahk, Fatma E. A. Mohamed, Marwa M. Abdelhakeem, Rehab G. Khalil, Mohamed T. M. Nemr

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Molecular Docking

Subjects: “…bioinformatics, insecticide resistance, antimicrobial activity, drug repurposing, molecular modeling, hydrogen bond…”
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Structural and computational glycobiology: immunity and infection by Mark Agostino

Subjects: “…molecular modeling…”
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Virtual Drug Design

Subjects: “…molecular modeling…”
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Anti-inflammatory, antiangiogenic, and apoptosis-inducing activity of DLBS1442, a bioactive fraction of Phaleria macrocarpa, in a RL95-2 cell line as&nbsp;a&nbsp;molecular model of endometriosis by Tandrasasmita OM, Sutanto AM, Arifin PF, Tjandrawinata RR

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Density Functional Calculations Recent Progresses of Theory and Application

Subjects: “…density functional theory, conceptual dft, dft calculations, nanoparticles, spectroscopy, molecular modeling…”
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Challenges in Computational Enzymology

Subjects: “…molecular modeling…”
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Design, synthesis, molecular modeling, and bioactivity evaluation of 1,10-phenanthroline and prodigiosin (Ps) derivatives and their Copper(I) complexes against mTOR and HDAC enzymes as highly potent and effective new anticancer therapeutic drugs by M. Mustafa Cetin, Wenjing Peng, Daniel Unruh, Michael F. Mayer, Yehia Mechref, Kemal Yelekci

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Investigation of PDE5/PDE6 and PDE5/PDE11 selective potent tadalafil-like PDE5 inhibitors using combination of molecular modeling approaches, molecular fingerprint-based virtual screening protocols and structure-based pharmacophore development by Gülru Kayık, Nurcan Ş. Tüzün, Serdar Durdagi

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p-TSA-promoted syntheses of 5H-benzo[h]thiazolo[2,3-b]quinazoline and indeno[1,2-d]thiazolo[3,2-a]pyrimidine analogs: molecular modeling and in vitro antitumor activity against hepatocellular carcinoma by Keshari AK, Singh AK, Raj V, Rai A, Trivedi P, Ghosh B, Kumar U, Rawat A, Kumar D, Saha S

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