Synthesis of Some Metal Complexes with New Heterocyclic Ligand (5-(((2-(3-(1<i>H</i>-indol-3-yl)acryloyl)phenyl)amino)methylene)-2-thiooxodihydropyrimidine-4,6(1<i>H</i>,5<i>H</i>)... by Thanaa Abdul Ameer Hilal, Ibtihal Kadhim Kareem

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Identification of potential corticosteroid binding sites on the SARS CoV-2 main protease Mpro — in silico docking study by Н. В. Хміль, А. В. Шестопалова, В. Г. Колесніков, А. О. Боєчко-Немовча

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Exploring the therapeutic potential of Asparagus africanus in polycystic ovarian syndrome: a computational analysis by Riaz Sania, Haider Fatima, ur-Rehman Rizwan-, Zafar Aqsa

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Synthesis, crystal structure, hirshfeld study, DFT analysis, molecular docking study, antimicrobial activity of β-enaminonitrile bearing 1H-pyran by Al-Anood M. Al-Dies, Fawzia F. Alblewi, Rawda M. Okasha, Mosa H. Alsehli, Rita M. A. Borik, Saleh Ihmaid, Abd El-Galil E. Amr, Hazem A. Ghabbour, Ahmed A. Elhenawy, Ahmed M. El-Agrody

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Identification of promising SARS-CoV-2 main protease inhibitor through molecular docking, dynamics simulation, and ADMET analysis by Ganesh Sharma, Neeraj Kumar, Chandra Shekhar Sharma, Taha Alqahtani, Yewulsew Kebede Tiruneh, Sharifa Sultana, Gabriel Vinícius Rolim Silva, Gabriela de Lima Menezes, Magdi E. A. Zaki, Jonas Ivan Nobre Oliveira

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A comprehensive survey of scoring functions for protein docking models by Azam Shirali, Vitalii Stebliankin, Ukesh Karki, Jimeng Shi, Prem Chapagain, Giri Narasimhan

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Druggability and molecular docking of essential secondary metabolites from Azadirachta indica leaf against angiotensin converting enzyme-2: Covid-19 in focus by Paul Chijioke Ozioko, Ukamaka Owohetete, Daniel Danladi Gaiya

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Bioactivity-guided isolation and molecular modeling of the anti-inflammatory constituents from the leaves of Duranta erecta Linn. by Marina Sobhy, Farid N. Kirollos, Sameh F. AbouZid, Nasser S. M. Ismail, Riham A. El-Shiekh, Essam Abdel-Sattar

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Structural bioinformatics for rational drug design by Soroush Mozaffari, Agnethe Moen, Che Yee Ng, Gerry A.F. Nicolaes, Kanin Wichapong

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Antiproliferative and genotoxic potential of xanthen-3-one derivatives by Veljović Elma, Špirtović-Halilović Selma, Muratović Samija, Osmanović Amar, Haverić Sanin, Haverić Anja, Hadžić Maida, Salihović Mirsada, Malenica Maja, Šapčanin Aida, Završnik Davorka

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Identification of ALEKSIN as a novel multi-IRF inhibitor of IRF- and STAT-mediated transcription in vascular inflammation and atherosclerosis by Aleksandra Antonczyk, Katarzyna Kluzek, Natalia Herbich, Mahdi Eskandarian Boroujeni, Bart Krist, Dorota Wronka, Anna Karlik, Lukasz Przybyl, Adam Plewinski, Joanna Wesoly, Hans A. R. Bluyssen

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A study on blocking store-operated Ca2+ entry in pulmonary arterial smooth muscle cells with xyloketals from marine fungi by Zhou Jie-Bin, Sun Ying-Ying, Zheng Ying-Lin, Yu Chu-Qin, Lin Hua-Qing, Pang Ji-Yan

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Study on SHP2 Conformational Transition and Structural Characterization of Its High-Potency Allosteric Inhibitors by Molecular Dynamics Simulations Combined with Machine Learning by Baerlike Wujieti, Mingtian Hao, Erxia Liu, Luqi Zhou, Huanchao Wang, Yu Zhang, Wei Cui, Bozhen Chen

Subjects: “…molecular docking…”
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Rational design of novel phenol ether derivatives as non-covalent proteasome inhibitors through 3D-QSAR, molecular docking and ADMET prediction by Miao Yuan, Hanwen Ji, Fengxin Sun, Qiang Chen, Ping Cheng

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An in-depth study of indolone derivatives as potential lung cancer treatment by Mohammed Er-rajy, Mohamed El fadili, Radwan Alnajjar, Sara Zarougui, Somdutt Mujwar, Khalil Azzaoui, Hatem A. Abuelizz, Belkheir Hammouti, Menana Elhallaoui

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Compound identification of Shuangxinfang and its potential mechanisms in the treatment of myocardial infarction with depression: insights from LC-MS/MS and bioinformatic prediction by Yize Sun, Yize Sun, Haibin Zhao, Zheyi Wang

Subjects: “…network pharmacology, molecular docking…”
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A novel imatinib analogue inhibitor of chronic myeloid leukaemia: design, synthesis and characterization—explanation of its folded conformation by Rodolfo Moreno-Fuquen, Juan F. Avellaneda-Tamayo, Kevin Arango-Daraviña, Javier Ellena, Alan R. Kennedy

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Exploring Zinc C295 as a Dual HIV-1 Integrase Inhibitor: From Strand Transfer to 3′-Processing Suppression by Sharif Karim Sayyed, Marzuqa Quraishi, D. S. Prabakaran, Balaji Chandrasekaran, Thiyagarajan Ramesh, Satish Kumar Rajasekharan, Chaitany Jayprakash Raorane, Tareeka Sonawane, Vinothkannan Ravichandran

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Pharmacognostic analysis and antimalarial evaluation of quercetin in Ilex umbellulata bark using HPTLC, in vitro screening, molecular docking, and network pharmacology by James H. Zothantluanga, Dipak Chetia, Yasangam Umbon, T. C. Lalhriatpuii, Dhritiman Roy, Nidahun Lamare, Salem Lalvenhimi

Subjects: “…Ilex umbellulata extracts; Antimalarial activity of quercetin; Pharmacognostic screening; HPTLC standardization; Molecular docking and dynamic simulation; Network pharmacology…”
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Multilevel Precision-Based Rational Design of Chemical Inhibitors Targeting the Hydrophobic Cleft of Apical Membrane Antigen 1 (AMA1) by Umashankar Vetrivel, Shalini Muralikumar, B Mahalakshmi, K Lily Therese, HN Madhavan, Mohamed Alameen, Indhuja Thirumudi

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