3.2. Inhibitor Preparation

A chemical library containing metabolites from the genus Sarcophyton reported over the last twenty years (1998–2019) [18] was assembled. Structures were retrieved from the PubChem database (https://pubchem.ncbi.nlm.nih.gov) in SDF format, except for 2D structures of bislatumlides A and B that were taken from the original article [41]. Omega2 software was used to generate three-dimensional (3D) structures of the investigated compounds [42,43]. Geometrical structures were minimized with the assistance of Merck Molecular Force Field 94 (MMFF94S), implemented inside SZYBKI software [44,45]. Undefined stereocenters were enumerated with the help of flipper application inside Omega2 software. A conformational search was performed to generate all conformers within the energy window value of 10 kcal/mol. The lowest energy conformer was subjected to minimization with the assistance of Merck Molecular Force Field 94 (MMFF94S), implemented inside SZYBKI software [44,45]. The protonation state and tautomer enumeration of the compounds were examined by fixpka and tautomer applications, respectively, included in the QUACPAC software [46]. Two-dimensional (2D) structures are presented in Table S1.