Exploring spirocyclic isoquinoline-piperidine compounds in tuberculosis therapy: ADMET profiling, docking, DFT, MD simulations, and MMGBSA analysis
Sri Mounika Bellapukonda, Siva Singothu, Anuradha Singampalli, Rani Bandela, Pardeep Kumar, Venkata Madhavi Yaddanapudi, Vasundhra Bhandari, Srinivas Nanduri, Mohamed Enneiymy, Mohamed F AlAjm, Ali Oubella
Topics & Concepts
IsoquinolinePiperidineDocking (animal)ChemistryProfiling (computer programming)Combinatorial chemistryStereochemistryPharmacologyComputational chemistryComputer scienceMedicineNursingOperating systemComputational Drug Discovery MethodsSynthesis and biological activityCancer therapeutics and mechanisms