A DFT approach for finding therapeutic potential of graphyne as a nanocarrier in the doxorubicin drug delivery to treat cancer.

In the present work, the drug-loading efficacy of graphyne (GYN) for doxorubicin (DOX) drug is investigated for the first time by using density functional theory (DFT). Doxorubicin drug is effective in the cure of numerous types of cancer including bone cancer, gastric, thyroid, bladder, ovarian, breast, and soft tissue cancer. Doxorubicin drug prevents the cell division process by intercalating in the double-helix of DNA and stopping its replication.

Controlled supramolecular interactions for targeted release of Amiodarone drug through Graphyne to treat cardiovascular diseases: An in silico study.

In the current study, the drug loading ability of graphyne (GY) for the amiodarone (AMD) drug is investigated for the first time. The efficacy of GY as a carrier for amiodarone (a cardiovascular drug) is evaluated by calculating its electronic, energetic, optimized, and excited state properties with help of the density functional theory (DFT). The AMD drug interacted with the GY molecule with an adsorption energy of about -0.

DFT study of therapeutic potential of graphitic carbon nitride as a carrier for controlled release of melphalan: an anticancer drug.

In the present research, the drug-delivery efficiency of graphitic carbon nitride (g-CN) for melphalan (an anti-cancer drug) was evaluated. To investigate the efficacy of g-CN as a drug-delivery system, the electronic properties of melphalan drug, g-CN, and g-CN-melphalan were calculated at the ground and excited states. The adsorption energy calculated for g-CN-melphalan complex in the water phase is - 1.

Computational study of therapeutic potential of phosphorene as a nano-carrier for drug delivery of nebivolol for the prohibition of cardiovascular diseases: a DFT study.

Density functional theory (DFT) calculations were utilized to assess the drug delivery efficiency of phosphorene carrier for nebivolol drug to treat cardiovascular diseases. The optimized structures, excited state, and electronic properties of nebivolol, phosphorene, and nebivolol-phosphorene (nebivolol-PH) complex were considered to determine the drug delivery ability of phosphorene at the target site. The increased dipole moment (6.

Therapeutic potential of graphitic carbon nitride as a drug delivery system for cisplatin (anticancer drug): A DFT approach.

In the current study, for the first time; the drug loading efficacy of graphitic‑carbon nitride (g-C3N4) for an anticancer drug, cisplatin was evaluated. To explore the effectiveness of g-C3N4 as a drug-delivery system, some important properties of cisplatin drug, g-C3N4 carrier, and g-C3N4-cisplatin complex were calculated at ground state and excited state. The cisplatin drug prefers to interact via H atoms to the N atoms of g-C3N4 carrier with an adsorption energy of about -1.

Functional venomics of the Big-4 snakes of Pakistan.

In South Asia, the "Big-4" venomous snakes Naja naja, Bungarus caeruleus, Daboia russelii, and Echis carinatus are so-called because they are the most medically important snakes in the region. Antivenom is the only effective treatment option for snakebite envenoming but antivenom is not produced domestically in Pakistan making the country reliant on polyvalent products imported from India and Saudi Arabia. The present study investigated the toxin composition and activity of the venoms of Pakistani specimens by means of proteomic and physio/pharmacological experiments.