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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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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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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