Ni Putu Sani Oktaviani, Atthar Luqman Ivansyah, Muhammad Yogi Saputra, Nurrahmi Handayani, Nurdiani Fadylla, Deana Wahyuningrum
Two bisoprolol derivatives, N-acetyl bisoprolol and N-formyl bisoprolol, belonging to the beta-blocker class of antihypertensive drugs, were synthesized using acetylation and formylation reactions. The yields of the reactions were determined to be 32.40% for N-acetyl bisoprolol and 20.20% for N-formyl bisoprolol. In silico methods such as molecular docking, molecular dynamics simulation and SwissADME prediction were employed to evaluate the potential of these bisoprolol derivatives as antihypertensive drugs. These methods were used to assess the interaction between the bisoprolol derivatives and various receptors associated with hypertension, including human angiotensin I-converting enzyme (PDB ID: 1O8A), renin (PDB ID: 2V0Z), beta-1 adrenergic receptors (PDB ID: 4BVN, 7BVQ), voltage-dependent L-type calcium channel subunit alpha-1S (PDB ID: 6JP5) and mineralocorticoid receptor (PDB ID: 6L88). Our results demonstrated the highest binding energy when bisoprolol and its derivatives bound to 4BVN, with binding energy values of 6.74 kcal mol -1, 7.03 kcal mol -1 and 7.63 kcal mol -1 for bisoprolol, N-acetyl bisoprolol and N-formyl bisoprolol, respectively. The stability of these complexes was confirmed by molecular dynamics simulations, with a root-mean-square deviation value of approximately 2. Furthermore, the SwissADME results indicated that both derivatives exhibited similar properties to the reference drug bisoprolol. © 2023 The Authors.
Department of Chemistry, Organic Chemistry Division, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, 40132, Indonesia; Master Program in Computational Science, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, 40132, Indonesia; Instrumentation and Computational Physics Research Group, Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, 40132, Indonesia; Analytical Chemistry Division, Department of Chemistry, Institut Teknologi Bandung, Bandung, 40132, Indonesia; Department of Chemistry, Faculty of Sciences, Institut Teknologi Sumatera (ITERA), Jalan Terusan Ryacudu, Way Hui, Kecamatan Jati Agung, Lampung Selatan, 35365, Indonesia; PT. Kimia Farma Tbk, Jl Raya Banjaran KM 16 16 Banjaran, Kab Bandung, Jawa Barat, Indonesia
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