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Binding analysis

Binding Affinity Ranking at the Molecular Initiating Event (BARMIE): An open-source computational pipeline for the rapid screening of chemical interactions with steroid receptors from many species

Fernando Calahorro, Parsa Fouladi, Alessandro Pandini, Matloob Khushi, Yogendra Gaihre, Nic R. Bury

published 15 Jul 2026

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Molecular modeling of highly selective CDK1 Inhibitors based on pyrazolo-pyrimidines using 3D-QSAR, docking, and molecular dynamics simulations

Muhammad Afaq Tahir, Tahir Ali Chohan, Aisha Qayyum, Abdullah Yahya Abdullah Alzahrani, Abdullah R. Alzahrani, Zia Ur Rehman, Abida Khan, Khuram Ashfaq

published 22 Jun 2026

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In silico characterization of bioactive phytochemicals as antivirals targeting the reovirus σ1 protein for inhibiting σ1-mediated host cell entry

Eitu Dey, Shipon Dey, Leu Nandi, Sayed Huzaifa Mumit, Refatul Arfat, Saifur Rahman Saif, Md. Monirul Islam

published 03 Jun 2026

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In silico pharmacological analysis of Tinospora cordifolia compounds targeting African swine fever virus B175L

Kasuni Karunarathne, Saumya Poorni, Nethra Jayampathi, Hasitha Dhananjaya, Anju Hasintha, Malinda Hulugalla, Thilini A.N. Mahakapuge, Nadeeka Nethmini, Naveed Iqbal, Barana Jayawardana, Lakmal Ranathunga

published 03 Jun 2026

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In-silico identification and optimization of MMP-9 inhibitors for cerebral ischemia using structure based virtual screening, MD simulation, and binding free energy calculations

Jian Zhang, Beibei Zhang, Haisong Feng, Chongxiao Sheng

published 14 May 2026

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EGFR-targeted affibody–polyIC polyplex kills EGFR-overexpressing cancer cells without activating the EGFR

Anne Pettikiriarachchi, Yelena Ugolev, Richard Birkinshaw, Ahmad Wardak, Maree C. Faux, Timothy E. Adams, Salim Joubran, Alexei Shir, Nufar Edinger, Maya Zigler, Alexander Levitzki, Antony W. Burgess

published 05 May 2026

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Pharmacophore- and QSAR-guided discovery of natural product inhibitors targeting dehydrosqualene synthase in Staphylococcus aureus

Juliana Amorim, Santiago Ortega, Ricardo Rodas, Luis Vélez, Denisse Arteaga, Juan Carpio

published 29 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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Chlorotoxin does not target matrix metalloproteinase-2 in glioblastoma

Eli Blaney, Meron Demeke, Seraphine Kamayirese, Louise Monga, Laura A. Hansen, Charles R. Watts, Sándor Lovas

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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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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Elucidating key targets and mechanisms of diethyl phthalate-induced colorectal cancer through network toxicology and molecular docking

Zijing Wang, Liyuan Ma, Zhanyuan Sun, Hengyi Lv, Ruxue Ma, Mengqi Ding, Hai Li, Tao Jiang

published 17 Feb 2026

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Precision screening identifies mitoxantrone as a multitarget inhibitor in ageing-associated cancers with extensive computational validation and doxorubicin comparison

Mohammed H. Al-Qahtani, Mourad Assidi, Abdelbaset Buhmeida, Asma Almuhammadi, Peter Natesan Pushparaj, Nofe Ateq Alganmi

published 13 Feb 2026

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