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Hydrogen bonding

From structural insight to molecule: Integrative molecular simulations identify candidate pyruvate kinase activators

Doni Dermawan, Nasser Alotaiq

published 12 Aug 2026

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A report on the mechanisms of sweeteners in four musculoskeletal disorders: Insights from network toxicology, molecular docking, and molecular dynamics simulations

Tengyao Niu, Xiao Zhang, Ye Jia, Zhe Liu, Donghui Cao, Yanrong Tian, Haifeng Yuan

published 11 Aug 2026

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Bis-hydrophobic 5-(1,2-dithiolan-3-yl)pentanamide budding leads targeting brain sigma-1 receptors

Rafael Flores, Kapembwa Musenda, Deyse Brito Barbosa, Kwan H. Cheng, Donald Sikazwe

published 10 Aug 2026

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Enhancing the solubility of puerarin via melt sonocrystallization

Yaxiang Gong, Jiafu Wen, Wenqi Liu

published 07 Aug 2026

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Bioassay-guided isolation of antioxidant, antibacterial, and antidiabetic compounds from Aleuritopteris bicolor of Nepal: In vitro/in silico study

Rekha Bhandari, Sadikshya Sapkota, Peru Kumari Bishwakarma, Shailendra Kumar Sharma, Ram Kishor Yadav, Sandesh Poudel, Siddha Raj Upadhyaya, Ganga Ram Upadhayay, Sajan L. Shyaula, Khem Raj Joshi

published 30 Jul 2026

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Virtual screening of Kocuria oceani AT-1 metabolites as potential maize growth regulators under drought conditions using molecular docking and dynamics simulation

Muhammad Usama, Mahwish Salman, Ghulam Mustafa

published 24 Jul 2026

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Structure-guided identification of a potential inhibitor targeting the VacA toxin of Helicobacter pylori

Farzana Akter, Md. Nur Islam, Md. Easin Mia, Md. Adnan Munim, Md. Murad Hossain

published 22 Jul 2026

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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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