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Pyrazolo[3,4-d]pyrimidines as novel inhibitors of O-acetyl-l-serine sulfhydrylase of Entamoeba histolytica: an in silico study
Docking simulations using Glide-SP demonstrate good agreement with reported biological activities of molecules 1–9 and indicate that molecules 2 and 4 may act as potential high affinity inhibitors and Trimethylene linker molecules show improved binding affinities among which molecules 15 and 16 supersede. Expand
Stabilization of Microtubules by Taxane Diterpenoids: Insight from Docking and MD simulations
The molecular docking of taxane diterpenoids has been carried out with the tubulin alpha-beta dimer (1TUB) and refined microtubule structure (1JFF) using Glide-XP, in order to assess the potential of tubulin binding of these cytotoxic agents. Expand
A comparison of crystallographic and DFT optimized geometries on two taxane diterpenoids and docking studies with phospholipase A2
Structure optimization of two taxane diterpenoids I and II has been carried out using GAUSSIAN03 program with B3LYP/6-31G** basis set. The structures were fully optimized without any geometricExpand
Synthesis, QSAR and anticandidal evaluation of 1,2,3-triazoles derived from naturally bioactive scaffolds.
The results reveal the molecular fragments that play an essential role in improving the anticandidal activity of the synthesized 1,2,3-triazole derivatives. Expand
Natural Product-Based 1,2,3-Triazole/Sulfonate Analogues as Potential Chemotherapeutic Agents for Bacterial Infections
1,2,3-triazole and sulfonate analogues of natural bioactive precursors were designed and synthesized and 5e and 5u bearing carboxylic acid functionality emerged as potent antibacterial agents against S. pneumoniae and E. coli strains and significantly inhibited biofilm formation. Expand
Guggulsterone E, a lipid‐lowering agent from Commiphora mukul
The crystal structure of the title compound [4,17(20)-(cis)-pregna­diene-3,16-dione, C21H28O2] shows that the two mol­ecules in the asymmetric unit have similar conformations. The fused-ring systemExpand
Exploration of natural compounds with anti-SARS-CoV-2 activity via inhibition of SARS-CoV-2 Mpro
Collection of results support the potent compounds for druglikeness and strong binding affinity with the catalytic pocket of SARS-CoV-2 Mpro and can be utilized in drug development against Sars-Cov-2 infection. Expand
Molecular dynamics simulation of hydrated d(CGGGTACCCG)4 as a four-way DNA Holliday junction and comparison with the crystallographic structure
Molecular dynamics (MD) simulation of decamer sequence (CGGGTACCCG)4 as a four-way Holliday junction is reported here for 15.0 ns at three different temperatures 100, 200 and 300 K, respectively,Expand
Molecular dynamics simulation of DNA duplex, analog of PPT (polypurine tract), its conformation and hydration: a theoretical study
Molecular Dynamics Simulation Study of DNA duplex is reported here in this communication. The duplex is a decamer, which consists of two non-self complementary sequences 5′(CAAAGAAAAG) andExpand
Gas-phase conformational and intramolecular π–π interaction studies on some pyrazolo[3,4-d]pyrimidine derivatives
Abstract The conformational stabilities and computations of optimized geometrical parameters of 1,3-bis(4,6-diethylthio-1H-pyrazolo[3,4-d]pyrimidin-1-yl)propane ( 1 ),Expand