Abstract
This study is conducted to determine the morphologies of aspirin (ASA) and lactose monohydrate (LM) via molecular modelling tools. The simulations of the crystal morphology of ASA-LM have been made upon geometrical, lattice energy, intermolecular bonding, and interatomic analysis by Accelrys Material Studio and Habit98. The crystalline structure's synthons were calculated using atomistic force fields derived from emipirical data. In this study, synthonic modelling was carried out using optimised molecular structure using Nemethy and Lifson force fields, including morphological prediction. The predicted lattice energies of ASA-LM were in excellent agreement with the previous study, with a percentage deviation of 5.17 % and 10.52 %. The morphology of ASA-LM was predicted to be hexagonal in shape. Furthermore, it was discovered that hydrogen bonds, with intermolecular strengths of -11.46 kJ/mol and -28.91 kJ/mol dominated the lattice energy of both ASA-LM. The findings also showed that ester holds the significant contributions of the functional group in ASA at 76.12 %, whereas hydroxyl functional groups account for most contributions in LM at 58.01 %.
