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Hydrogen bonding

Enhancing perovskite solar cells efficiency via dual surface passivation

Refka Sai, Shrouq H. Aleithan

published 10 Jul 2026

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Heptapharmacological activity of Quercetin-3-O-phosphate against lung cancer pathways

Maryam Abdulrahman Alahdal, Hadil Alahdal, Najat Binothman, Majidah Aljadani, Nawal Helmi, Maryam A. AL-Ghamdi, Alaa Hamed Habib, Misbahuddin Rafeeq, Tahani Bakhsh, Hadeel A. Alsufyani, Abeer Al Tuwaijri

published 10 Jul 2026

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Integrative metagenomics and structural bioinformatics identify explainable gut microbial variants associated with Crohn’s disease

Nadeem Khan, Muhammad Muneeb Nasir, Ubair Aziz, Haseeb Manzoor, Muhammad Faheem Raziq, Zamir Hussain, Ishrat Jabeen, Masood Ur Rehman Kayani

published 10 Jul 2026

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AI-driven molecular diversification and ligand-based optimization of macitentan derivatives targeting VEGFR1 and endothelin signaling pathways

Sümeyra Koç Sahin, Nouman Ali

published 30 Jun 2026

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GC–MS based tentative identification of γ-sitosterol from Brassica nigra seeds and evaluation of its anticancer potential: An integrated in vitro and in silico study

Sajidur Rahman Akash, Tawsif Al Arian, Sumaya Alam Mim, Md. Raihan Chowdhory, Moushumi Afrin Eva, Dipalok Karmaker, Afrin Akter, Md Asadujjaman, Lamia Nur, Bijoy Kumer Ghosh, Chayan Talukder, Md. Torequl Islam, Md. Sarafat Ali

published 29 Jun 2026

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Integrated in silico and in vivo larvicidal evaluation of compounds targeting juvenile hormone for malaria vector control

Eric Kibagendi Osoro, Adeniyi Ayinde Abdulwahab, Florence Ezinwa Nkemehule, Adedoyin John-Joy Owolade, Micheal Abimbola Oladosu, Wilberforce K. Ndarawit, Daramola Oluwasegun Oluwatobiloba, Moses Adondua Abah, Fidelis Ngugi, Njogu M. Kimani, Damilola Samuel Bodun

published 26 Jun 2026

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In silico screening and molecular analyses identify apigenin from Scutellaria barbata as a potent AKT1 inhibitor in breast cancer

Md. Maruf Khan, Md. Arju Hossain, Fatematuz Zohora, Md. Sohel, Md. Faisal Amin, Fatematuz Zuhura Evamoni, M. Nazmul Hoque

published 25 Jun 2026

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Identifying potential inhibitors for wild-type EGFR tyrosine kinase through a cross-talk pathway strategy and an in-silico drug repurposing method

Dorra Abdelmalek, Kawther Bedchich, Fahmi Smaoui, Salim Kraiem, Mohamed Ali Mosrati, Mohamed Sami Aifa

published 22 Jun 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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Analysis of molecular targets and mechanisms of Bisphenol F (BPF)-induced non-alcoholic fatty liver disease (NAFLD) based on network toxicology and molecular dynamics

Riwei Wang, Qiangming Liao, Xianwei Liu, Liang Sun, Yun Xia

published 18 Jun 2026

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Structure-based pharmacophore modeling, high-throughput screening, and molecular dynamics identify a novel DrugBank-derived HIV-1 protease inhibitor

Ali Sultan Khazaal Nazal, Amjed Majid Rashid Alrashedi, Lamia Abdultef Risan Al-Iessa, Mustafa Abdulkadhim Hussein Ali Rabeea

published 12 Jun 2026

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Surface modification of carbon-based adsorbents derived from coal gasification slag for the efficient adsorption of trimethoprim

Zhiqiang Yang, Jia Liu, Qingchao Li

published 10 Jun 2026

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Integrative computational analysis of plant-derived flavonoids as inhibitors of Listeriolysin O and Internalin A in Listeria monocytogenes

Shahadul Hassan Sourav, Noimul Hasan Siddiquee, Rahnuma Tabassum, Lamia Islam, Syed Kashif Zaidi, Mohammad Sharif Uddin, Sumita Rani Saha, Imam Hossain

published 09 Jun 2026

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