dyphAI dynamic pharmacophore modeling with AI: a tool for efficient screening of new acetylcholinesterase inhibitors by Yasser Hayek-Orduz, Dorian Armando Acevedo-Castro, Dorian Armando Acevedo-Castro, Juan Sebastián Saldarriaga Escobar, Brandon Eli Ortiz-Domínguez, María Francisca Villegas-Torres, Paola A. Caicedo, Álvaro Barrera-Ocampo, Natalie Cortes, Edison H. Osorio, Andrés Fernando González Barrios

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Unlocking the biochemical and computational parameters of Ceropegia foetida: A scientific approach for functional bioactive compounds from a medicinal food plant by Fawaz Alheibshy, Abdulwahab Alamri, Saad Saeed Saad Alshahrani, Ahmed Awadh Saleh Alamri, Nasser A.Awadh Ali, Abdulwali Al-Khulaidi, Arshad Hussain, Sirajudheen Anwar

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Computational identification of anti-cancer compounds targeting the RNA-binding domain of human FOX-1 protein (RBFOX1) by Muhammad Tahir ul Qamar, Pablo Sanz-Jimenez, Shaima Rabeea Banoon, Xi-Tong Zhu, Fahad M. Aldakheel, Nahlah Makki Almansour, Leen A. Aldaiji, Wafa Abdullah I. Al-Megrin, Faisal Ahmad

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Computational and in vitro evaluation of sumac-derived ©Rutan compounds towards Sars-CoV-2 Mpro inhibition by Muzaffar Kayumov, Parthiban Marimuthu, Parthiban Marimuthu, Jamoliddin Razzokov, Jamoliddin Razzokov, Jamoliddin Razzokov, Nurkhodja Mukhamedov, Nurkhodja Mukhamedov, Akmal Asrorov, Nodir S. Berdiev, Jamolitdin F. Ziyavitdinov, Ansor Yashinov, Ansor Yashinov, Yuliya Oshchepkova, Shavkat Salikhov, Sharafitdin Mirzaakhmedov

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Computational supported experimental insights in adsorption of Congo Red using ZnO/doped ZnO in aqueous solution by Ayushi Prajapat, Mohd. Aslam, Ishika Rana, Kumar Rakesh Ranjan, Prashant Singh, Chandrabhan Verma, Akram AlFantazi, Kamlesh Kumari

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Rational design of some 1,3,4 trisubstituted pyrazole-thiazole derivatives to serve as MtInhA inhibitors using QSAR, ADMET, molecular docking, MM-GBSA, and molecular dynamics simul... by Neha M. Mhetre, Aniket L. Bhatambrekar, D. Priya, Venkatesan Saravanan, Muthukumaradoss Kathiravan, Krishna S. Shevate, Kalirajan Rajagopal, Kalyani D. Asgaonkar, Trupti S. Chitre

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The characteristic structural and functional dynamics of P. falciparum DHFR binding with pyrimidine chemotypes implicate malaria therapy design by Wande M. Oluyemi, Goodness Nwokebu, Adeniyi T. Adewumi, Shadrach C. Eze, Chinedu C. Mbachu, Emmanuel C. Ogueli, Ngozi Nwodo, Mahmoud E.S. Soliman, Salerwe Mosebi

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Diffusion and Spectroscopy of H₂ in Myoglobin by Jiri Käser, Kai Töpfer, Markus Meuwly

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Virtual Screening of Natural Compounds as Potential SARS-CoV-2 Main Protease Inhibitors: A Molecular Docking and Molecular Dynamics Simulation Guided Approach by Deepak K. Lokwani, Sangita R. Chavan, Aniket P. Sarkate, Prabhu M. Natarajan, Vidhya R. Umapathy, Shirish P. Jain

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Discovery of a heparan sulfate binding domain in monkeypox virus H3 as an anti-poxviral drug target combining AI and MD simulations by Bin Zheng, Meimei Duan, Yifen Huang, Shangchen Wang, Jun Qiu, Zhuojian Lu, Lichao Liu, Guojin Tang, Lin Cheng, Peng Zheng

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In silico exploration of phytocompounds from AYUSH-64 medicinal plants against SARS CoV-2 RNA-dependent RNA polymerase by Srinivasulu Cheemanapalli, Ramanjaneyulu Golla, Sudhakar Pagidi, Seshapani Pantangi

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Computational design of CDK1 inhibitors with enhanced target affinity and drug-likeness using deep-learning framework by Zuokun Lu, Jiayuan Han, Yibo Ji, Bingrui Li, Aili Zhang

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Identification of the most potent bioactive natural compound as main protease inhibitor of SARS-CoV-2: Molecular docking, molecular dynamics simulations and MM-PBSA studies by Sana Begum, Vishal K. Singh, Priyanka Kumari, et al.

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Hydroxyethylamine based analog targets microtubule assembly: an in silico study for anti-cancerous drug development by Pawan Kumar, Rajni Khan, Basant Narain Singh, Anisha Kumari, Ankit Rai, Anil Kumar Singh, Amresh Prakash, Shashikant Ray

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Baicalein inhibits PRRSV through direct binding, targeting EGFR, and enhancing immune response by Jing Wu, Qi Lu, Jing Hou, Yueqin Qiu, Min Tian, Li Wang, Kaiguo Gao, Xuefen Yang, Zongyong Jiang

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Integrative bioinformatic analysis to identify potential phytochemical candidates for glioblastoma by Hafiza Maria Usmani Rana, Haseeb Nisar, Jignesh Prajapati, Dweipayan Goswami, Ravi Rawat, Volkan Eyupoglu, Samiah Shahid, Anum Javaid, Wardah Nisar

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Exploring novel ligands for mGluR5: Design, computational analysis, and protein-ligand interaction studies by Chandraprakash Gond, Nikhil Kumar, Vijay Kumar Singh, Anupama Datta, Anjani Kumar Tiwari

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Cheminformatics approaches to predict the bioactivity and to discover the pharmacophoric traits crucial to block NF-κB by Rahul D. Jawarkar, Suraj N. Mali, Rahul G. Ingle, Sami A. Al-Hussain, Aamal A. Al-Mutairi, Prashant Deshmukh, Magdi E.A. Zaki

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Hearing atoms hopping in a crystalline ionic conductor by Yoyo Hinuma

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PLNC8 αβ Potently Inhibits the Flavivirus Kunjin and Modulates Inflammatory and Intracellular Signaling Responses of Alveolar Epithelial Cells by Abubakr A. M. Omer, Sanjiv Kumar, Bo Söderquist, Wessam Melik, Torbjörn Bengtsson, Hazem Khalaf

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