[Quantum chemical studies on substituted benzamidines as inhibitors of the serine proteinases trypsin and thrombin].
Substituted benzamidines are competitive inhibitors of trypsin and thrombin. The aim of this work is to find an interpretation for the relation between chemical structure of the inhibitors and the activity on the both enzymes by quantum chemical methods. For the description of the electrostatic interaction between inhibitor and enzyme the molecular electrostatic potential (MEP) was used. The interpretation took place with the help of a simple model of reactive groups in the enzyme. The obtained results were discussed and compared with those resulting from CNDO/2--reactivity indices. The application of the MEP shows its advantage to investigations of enzyme-inhibitor interactions.
D000578:Amidines / Q000138:chemical synthesis*; D001550:Benzamidines / Q000138:chemical synthesis* / Q000494:pharmacology; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D011789:Quantum Theory; D013917:Thrombin / Q000037:antagonists & inhibitors*; D014361:Trypsin Inhibitors / Q000138:chemical synthesis*
D000578:Amidines; D001550:Benzamidines; D014361:Trypsin Inhibitors; D013917:Thrombin
Quantenchemische Untersuchungen an substituierten Benzamidinen als Inhibitoren der Serinproteinasen Trypsin und Thrombin.