Search Results - "Molecular Modelling"

Novel pyrimidine Schiff bases and their selenium-containing nanoparticles as dual inhibitors of CDK1 and tubulin polymerase: design, synthesis, anti-proliferative evaluation, and molecular modelling by Samar El-Kalyoubi, Samiha A. El-Sebaey, Ahmed A. El-Sayed, Moustafa S. Abdelhamid, Fatimah Agili, Sherin M. Elfeky

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Computational study of the inhibitory potential of Gongronema latifolium (benth) leave on farnesyl pyrophosphate synthase, a target enzyme in the treatment of osteoporosis. A molecular modelling approach by Samuel O. Olubode, Bankole Mutolib, Precious Ayorinde Akinnusi, Wasiu A. Salaudeen, Kehinde I. Ojubola, Olayinka S. Adanlawo, Abigail Oluwakemi Ayodele, Adefunke O. Ogunlade, Abdullahi A. Aderemi

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Structural re-positioning, in silico molecular modelling, oxidative degradation, and biological screening of linagliptin as adenosine 3 receptor (ADORA3) modulators targeting hepatocellular carcinoma by Bassam M. Ayoub, Yasmeen M. Attia, Mahmoud S. Ahmed

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Exploring Probenecid Derived 1,3,4-Oxadiazole-Phthalimide Hybrid as α-Amylase Inhibitor: Synthesis, Structural Investigation, and Molecular Modeling by Bilal Ahmad Khan, Syeda Shamila Hamdani, Muhammad Khalid, Muhammad Ashfaq, Khurram Shahzad Munawar, Muhammad Nawaz Tahir, Ataualpa A. C. Braga, Ahmed M. Shawky, Alaa M. Alqahtani, Mohammed A. S. Abourehab, Gamal A. Gabr, Mahmoud A. A. Ibrahim, Peter A. Sidhom

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Antiproliferative and apoptotic activities of tomato bioactive metabolite on MDA-MB-435 cell line: in silico molecular modeling and molecular dynamics investigation by Yasmin A. Elkhawas, Menna A. Ewida, Heba A. Ewida, Mariam Gonaid, Noha Khalil

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Design, synthesis, molecular modeling and biological evaluation of novel diaryl heterocyclic analogs as potential selective cyclooxygenase-2 (COX-2) inhibitors by Deema A. Al-Turki, Mohamed A. Al-Omar, Laila A. Abou-zeid, Ihsan A. Shehata, Mohammed S. Al-Awady

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Identification of Cyclic Sulfonamides with an <i>N-</i>Arylacetamide Group as α-Glucosidase and α-Amylase Inhibitors: Biological Evaluation and Molecular Modeling by Furqan Ahmad Saddique, Matloob Ahmad, Usman Ali Ashfaq, Muhammad Muddassar, Sadia Sultan, Magdi E. A. Zaki

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Synthesis, Biological Evaluation and Molecular Modeling of Substituted Indeno[1,2-b]indoles as Inhibitors of Human Protein Kinase CK2 by Faten Alchab, Laurent Ettouati, Zouhair Bouaziz, Andre Bollacke, Jean-Guy Delcros, Christoph G.W. Gertzen, Holger Gohlke, Noël Pinaud, Mathieu Marchivie, Jean Guillon, Bernard Fenet, Joachim Jose, Marc Le Borgne

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Revealing key structural features for developing new agonists targeting δ opioid receptor: Combined machine learning and molecular modeling perspective by Zeynab Fakhar, Ali Hosseinpouran, Orde Q. Munro, Sorena Sarmadi, Sajjad Gharaghani

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Molecular Modeling Studies on Biochanin-A as a Potential Dual Inhibitor for VEGFR-2 and Cyclin D1-CDK-4 Complex by Mohamed Mahmoud Ramadan, Amgad Albohy, Suher Kamal Zada, Mai Fathy Tolba, Dalal Abu-ELElla

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Formulation of Nano/Micro-Carriers Loaded with an Enriched Extract of Coffee Silverskin: Physicochemical Properties, In Vitro Release Mechanism and In Silico Molecular Modeling by Faezeh Fathi, Samad N. Ebrahimi, João A. V. Prior, Susana M. L. Machado, Reza Mohsenian Kouchaksaraee, M. Beatriz P. P. Oliveira, Rita C. Alves

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Design, synthesis, molecular modelling and biological evaluation of novel 6-amino-5-cyano-2-thiopyrimidine derivatives as potent anticancer agents against leukemia and apoptotic inducers by Naglaa M. Ahmed, Mosaad S. Mohamed, Samir M. Awad, Neama A. Abd El-tawab, Mohamed S. Gaballah, Ahmed M. Said

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Design, synthesis, molecular modelling and biological evaluation of novel 3-(2-naphthyl)-1-phenyl-1H-pyrazole derivatives as potent antioxidants and 15-Lipoxygenase inhibitors by Sahar A. Ali, Samir Mohamed Awad, Ahmed Mohammed Said, Shahenda Mahgoub, Heba Taha, Naglaa Mohamed Ahmed

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In vitro antimicrobial combat, molecular modelling and structure activity relationship studies of novel class of aryl-ethyne tethered coumarin analogues and some 3-aryl coumarin derivatives by Pavankumar Prabhala, Suraj M. Sutar, Hemantkumar M. Savanur, Shrinivas D. Joshi, Rajesh G. Kalkhambkar

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Assessment of intermolecular interaction of mefenamic acid (Form II) in acetone and dimethylformamide (DMF) solution using molecular modelling technique / Nur Syazwina Mohd Aizuddin ...... by Mohd Aizuddin, Nur Syazwina, Supian, Muhammad Syahir Syazwan, Shahrir, Nurshahzanani, Anuar, Nornizar

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New avenue in the treatment of temporal lobe epilepsy by classical anti-epileptics: A hypothetical establishment of executioner Caspase 3 inactivation by molecular modeling by M Vijey Aanandhi, Debojit Bhattacherjee, Anirban Ray, P Samuel Gideon George

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Diethylalkylsulfonamido(4-methoxyphenyl)methyl)phosphonate/phosphonic acid derivatives act as acid phosphatase inhibitors: synthesis accompanied by experimental and molecular modeling assessments by Nahid Alimoradi, Mohammad Reza Ashrafi-Kooshk, Mohsen Shahlaei, Shabnam Maghsoudi, Hadi Adibi, Ross P. McGeary, Reza Khodarahmi

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Discovery of 1-Benzhydryl-Piperazine-Based HDAC Inhibitors with Anti-Breast Cancer Activity: Synthesis, Molecular Modeling, In Vitro and In Vivo Biological Evaluation by Dusan Ruzic, Bernhard Ellinger, Nemanja Djokovic, Juan F. Santibanez, Sheraz Gul, Milan Beljkas, Ana Djuric, Arasu Ganesan, Aleksandar Pavic, Tatjana Srdic-Rajic, Milos Petkovic, Katarina Nikolic

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Permeation-enhancing effects and mechanisms of O-acylterpineol on isosorbide dinitrate: mechanistic insights based on ATR-FTIR spectroscopy, molecular modeling, and CLSM images by Yan Li, Chunyan Wang, Jian Wang, Tianzhe Chu, Linlin Zhao, Ligang Zhao

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Conformation and Cross-Protection in Group B Streptococcus Serotype III and <i>Streptococcus pneumoniae</i> Serotype 14: A Molecular Modeling Study by Michelle M. Kuttel, Neil Ravenscroft

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