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Free energy

Single-cell multiomics data analysis of potential receptors and therapeutic drugs for epilepsy patients comorbid with depression

Guiqin Bai, Xuerong Zhou, Cheng Xiong, Xi Kang, Ruiqi Huang, Dazhang Bai, Peilin Zhao, Tao Peng, Cheer Muer, Guohui Jiang, Shushan Zhang

published 22 Apr 2026

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In search of novel PD1 inhibitor from natural products by high-throughput virtual screening and molecular dynamics simulation

Neha Sharma, Abhijit Debnath, Rupa Mazumder, Pallavi Rai, Rajesh Kumar Singh

published 22 Apr 2026

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Network pharmacology and integrative bioinformatics analyses identify PDE1A as a key target of pirfenidone in idiopathic pulmonary fibrosis

Jing Wu, Haseeb Khaliq, Yanyan Ke, Qudrat Ullah, Sheikh Arslan Sehgal, Xue Yi

published 10 Apr 2026

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Inhibition of Chikungunya virus nsP2 protease in vitro by scorpion venom peptide pantinin-1

Mohammadamin Mastalipour, Mônika Aparecida Coronado, Jorge Enrique Hernández González, Dieter Willbold, Raphael Josef Eberle

published 09 Apr 2026

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Antimicrobial and antibiofilm evaluation of thymol, sodium azide, and sodium lauryl sulfate against multidrug-resistant pathogens: An integrated experimental and computational study

Kamal A. Qureshi, Adil Parvez

published 07 Apr 2026

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Elucidating the binding mechanism of Caralluma tuberculata metabolites with type 2 diabetes targets through molecular docking and dynamics simulations

Amir Ali, Zia-ur-Rehman Mashwani, Ashfaq Ahmad, Juan Pedro Luna-Arias, Gabriela Medina-Pérez, Ajaz Ahmad

published 03 Apr 2026

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Benchmarking free energy calculations: Analysis of single and double mutations across two simulation software platforms for two protein systems

Shivani Gupta, Qinfang Sun, Ronald M. Levy

published 03 Apr 2026

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Predicted antiviral potential of phytochemicals prolific in Cleistanthus bracteosus Jabl. and essential oils of Artemisia scoparia and Thuja orientalis against Nipah virus and Human metapneumovirus: An AI-driven in-silico study

Mackingsley Kushan Dassanayake, Teng-Jin Khoo, Chien Hwa Chong, Mohammed Tahir Ansari, Patrick Di Martino, Fernando Berton Zanchi, Adam Figiel, Antoni Szumny, Omar Ashraf Elfar, Christophe Wiart, Rachael Symonds

published 31 Mar 2026

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Multitarget docking and molecular enumeration reveal DdpMPyPEPhU as a potent modulator of cell cycle, glucocorticoid, and estrogen signalling in breast cancer

Shaban Ahmad, Sahar Qazi, Nagmi Bano, Rahis Uddin, Pramod Kumar Gautam, Khalid Raza

published 23 Mar 2026

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A virtual screening and molecular dynamics approach in search of novel antibiotic chemotypes

Tahira Noor, Daniel C. Schultz, Yuting Zhai, Hannah E. Snoke, Suyeun Noh, Gustavo Seabra, Richard E. Lee, Kwangcheol Casey Jeong, Chenglong Li, Abdul Rauf Siddiqi

published 20 Mar 2026

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Exploring potential phytocompounds from black cumin as drug molecules against SARS-CoV-2 infections through bioinformatics analysis

Md. Ahad Ali, Humaira Sheikh, Md. Selim Reza, Tripti Rani Paul, Tasfia Noor, Neeraj Kumar, Mashooq Ahmad Bhat, Md. Nurul Haque Mollah

published 11 Mar 2026

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Development of DHODH inhibitors incorporating virtual screening, pharmacophore modeling, fragment-based optimization methods, ADMET, molecular docking, molecular dynamics, PCA analysis, and free energy landscape

Qu Wang, Yu Hao Xu, Heng Jiang, Biao Deng, Zhu Liang

published 23 Feb 2026

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Unveiling the biochemical potential of Acacia jacquemontii as a therapeutic agent in parkinson’s disease: A multi-model in Vitro, In Vivo, and In Silico Study

Andleeb Asghar, Tahir Ali Chohan, Aisha Qayyum, Sibghat Mansoor Rana, Khuram Ashfaq, Hafiz Muhammad Mazhar Asjad, Talha Ali Chohan, Abdulwahab Alamri, Ahmed Alsolami, Fawwaz F. Alshammrie, Hammad Saleem, Sirajudheen Anwar

published 19 Feb 2026

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