“…Novel computational methods have opened up new possibilities for processing complex natural products and using their derivates to develop novel drugs [4]. Traditional Chinese medicine (TCM) and the Indian system of medicine (ISM) have been using the plants called Cnidium monnieri (L) Cusson [5,6], and Angelica archangelica Linn [7][8][9], respectively, for various disease conditions, such as itchy skin [10], eczema [7], erectile dysfunction [4,6,11], cancer [12], and osteoporosis [13][14][15][16], as well as fungal and bacterial infections [17,18]. Osthole (7-methoxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one) is a natural coumarin and a major chemical constituent in the above-mentioned plants [15,[17][18][19], and has been recognized as a promising lead compound in drug discovery research associated with various pharmacological activities, such as anti-cancer [19,20], anti-inflammatory [21][22][23], antioxidative [20,24], antiangiogenic activity [25], antiallergic [26][27][28], immunomodulation [27,29,30], and hepatoprotective activities [31][32][33][34][35].…”