Virtual screening and molecular docking of Indonesian phytoconstituents as potential inhibitors of peroxisome proliferator-activated receptor gamma in polycystic ovary syndrome by Tunjungseto Arif, Iffatunnisa Fakhriyah, Pratiwi Intan Winta, Alif Azzam Muhyiddin Afrizal, Ahsan Fadhil, Santoso Budi

“…Molecular docking was carried out with PPARG as the target proteins, utilizing PyMol, Pyrx, and Discovery Studio to evaluate top-hit compounds with the highest binding affinity. …”
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A Bayesian active learning platform for scalable combination drug screens by Christopher Tosh, Mauricio Tec, Jessica B. White, Jeffrey F. Quinn, Glorymar Ibanez Sanchez, Paul Calder, Andrew L. Kung, Filemon S. Dela Cruz, Wesley Tansey

“…Further, the model identifies a panel of top combinations for Ewing sarcomas, which follow-up validation experiments confirm to be effective, including the rational and translatable top hit of PARP plus topoisomerase I inhibition. These results demonstrate that adaptive experiments can enable large-scale unbiased combination drug screens with a relatively small number of experiments. …”
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Microbial-based natural products as potential inhibitors targeting DNA gyrase B of Mycobacterium tuberculosis: an in silico study by Tilal Elsaman, Magdi Awadalla Mohamed, Malik Suliman Mohamed, Eyman Mohamed Eltayib, Abualgasim Elgaili Abdalla

“…The stable binding and favorable interaction profile highlighted 1-Hydroxy-D-788-7 as a top hit. These comprehensive computational findings strongly support the potential of 1-Hydroxy-D-788-7 as an effective anti-TB lead compound, warranting further experimental validation to confirm its therapeutic efficacy.…”
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VCP regulates early tau seed amplification via specific cofactors by Sushobhna Batra, Jaime Vaquer-Alicea, Clarissa Valdez, Skyler P. Taylor, Victor A. Manon, Anthony R. Vega, Omar M. Kashmer, Sourav Kolay, Andrew Lemoff, Nigel J. Cairns, Charles L. White, Marc I. Diamond

“…Valosin containing protein (VCP/p97) was the top hit. VCP harbors dominant mutations that underlie two neurodegenerative diseases, multisystem proteinopathy and vacuolar tauopathy, but its mechanistic role is unclear. …”
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Computational identification of anti-cancer compounds targeting the RNA-binding domain of human FOX-1 protein (RBFOX1) by Muhammad Tahir ul Qamar, Pablo Sanz-Jimenez, Shaima Rabeea Banoon, Xi-Tong Zhu, Fahad M. Aldakheel, Nahlah Makki Almansour, Leen A. Aldaiji, Wafa Abdullah I. Al-Megrin, Faisal Ahmad

“…Phe52, Arg10, Thr84, Ala85 and Arg86 has demonstrated the stability of the system due to robust hydrogen bonds. All of the top hit inhibitor exhibited more stability in comparison to the control inhibitor, where it penetrated deeply, as depicted in PCA analysis. …”
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Computer-assisted discovery of natural inhibitors for platelet-derived growth factor alpha as novel therapeutics for thyroid cancer by Hira Khalid, Farah Sattar, Iqra Ahmad, Valdir Ferreira de Paula Junior, Valdir Ferreira de Paula Junior, Umar Nishan, Umar Nishan, Riaz Ullah, Hanna Dib, Khaled W. Omari, Mohibullah Shah, Mohibullah Shah

“…Not only the top 7 hits exhibited higher docking scores in docking simulation but also optimal drug-likeness and non-toxic profiles in pharmacokinetics analysis among 119 compounds. Our top hits are non-mutagenic, can cross the blood-brain barrier, and inhibit p-glycoprotein, while the N-cis-feruloyltyramine has the potential to become a lead compound. …”
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