PO124 To AssesS the Correlation Between Severity of Coronary Artery Disease and Periodontitis

Panwar, Vasim Raja; Parkar, Sujal; Mathur, Sujeev; Sharma, Sidharth; Sharma, Arvind; Panwar, R.B.

doi:10.1016/j.gheart.2018.09.123

Cited by 1 publication

(2 citation statements)

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“…Benzoxazepine was found in 4JSP's natural ligand quest. Its natural tendency to bind with class AKT (Sharma et al 2021a) kinase and be a small molecular structure (molecular weight ~145.16) fits over accepted rules of the SBDD approach (Sharma and Sharma 2021). Thus Benzoxazepine as a whole was picked as a starting point for the de-novo generation of ligands.…”

Section: Methodsmentioning

confidence: 56%

“…The solvated system was then minimized with a cut-off of 50,000 steps at a maximum force of 1000.0 KJ/mol/nm. The system was also approaching equilibration at a temperature of 300K for the ensemble of the system's number of atoms, volume, and temperature (NVT) (Sharma et al 2021a). For 100 ps, NVT and NPT was calcuted to keep the system in equilibrium.…”

Section: Methodsmentioning

confidence: 99%

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In-silico designing of an inhibitor against mTOR FRB domain: Therapeutic implications against breast cancer

Sharma¹,

Sharma

Panwar

et al. 2022

J Exp Bio & Ag Sci

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Worldwide breast cancer causes significant fatalities in women. The effective therapeutic solution for treating the disease is using new and probable antagonistic biologically available ligands as anticancer drugs. To identify a successful therapeutic approach, the scientific community is now interested in creating novel ligands that in the future may be used as anticancer drugs. The mechanistic target of rapamycin (mTOR) is a protein kinase connected to several processes governing immunity, metabolism, cell development, and survival. The proliferation and metastasis of tumors have both been linked to the activation of the mTOR pathway. Female breast cancer represents about 15.3% of all new cancer cases in the U.S. alone and is frequently diagnosed among women aged 55 to 69 years. Given that the P13K/AKT/mTOR pathway is one of the most often activated in cancer, much attention has been paid to its resistance as a novel oncological treatment approach. mTOR/FRB Domain’s recruitment cleft as, well as substrate recruitment mechanism, was targeted using a structural-based approach. A series of selective inhibitory small molecules have been designed and screened for the best inhibiting target binding triad of the FRB Domain with better ADME and no detectable toxic effects.

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Section: Methodsmentioning

confidence: 56%

Section: Methodsmentioning

confidence: 99%