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In Silico Pharmacology|August 19, 2026
Replicated molecular dynamics of five natural products at the human Keap1 ETGE pocket prioritises catalpol and geniposide for experimental validationByungwoong Yoo
In Silico Pharmacology|August 19, 2026
Coevolutionary analysis-driven design of a p53 neoantigen multi-epitope peptide vaccine for lung cancer immunotherapyKomal Kumari, Gyan Prakash Rai, Manaswini Jagadeb, et al.
In Silico Pharmacology|July 24, 2026
In silico identification of novel PTP1B inhibitors by the investigation of molecular mechanism, QSAR, and DFT studiesHumaira Zulfiqar, Samira Akter, Jarin Tasnim, et al.
In Silico Pharmacology|July 17, 2026
Targeting SAM-dependent methyltransferase in Mycobacterium avium complex (MAC) with natural products: ADMET and computational profilingAnindita Banerjee, Saubashya Sur
In Silico Pharmacology|August 2, 2026
Computational identification of natural phytochemicals as potential inhibitors of UBE2J1 causing ovarian cancerZujaja Rehman, Ejaz Rasul, Wisha Asif, et al.
In Silico Pharmacology|August 5, 2026
Integrated network pharmacology and molecular docking based insights into transient receptor potential melastatin3 regulatory mechanism in COPDShalini Sharma, Subhashini
In Silico Pharmacology|September 18, 2026
Integrated molecular docking, simulation dynamics and cytotoxicity assays of Desmodium gangeticum-derived phytochemicals for multi-target cancer therapyBaably Swayamsidha, Shubhranshee Sanshlishta Sahu, Animesh Pattnaik, et al.
In Silico Pharmacology|September 18, 2026
Computational engineering of the scorpion venom peptide Ttap3 enhances membrane selectivity and antimicrobial potentialStephenson Obeng Owusu, Sharifa Fatao, Michael Konney Laryea, et al.
In Silico Pharmacology|September 21, 2026
GC-MS profiling, network pharmacology, and computational investigations of canola phytochemicals as potential cardioprotective agentsZohaib Younas, Ilyas Ahmad, Naveed Iqbal Raja, et al.
In Silico Pharmacology|September 21, 2026
Integrated metabolomics and molecular dynamics simulation reveals moupinamide and echitoserpidine as promising neuroprotective scaffolds from Persea americana seed extractYusuf Salami, Holiness Stephen Adedeji Olasore, Osaretin Albert Taiwo Ebuehi
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