Tomatidine and patchouli alcohol as inhibitors of SARS-CoV-2 enzymes (3CLpro, PLpro and NSP15) by molecular docking and molecular dynamics simulations
Considering the current dramatic and fatal situation due to the high spreading of SARS-CoV-
2 infection, there is an urgent unmet medical need to identify novel and effective approaches …
2 infection, there is an urgent unmet medical need to identify novel and effective approaches …
Design, synthesis, molecular modeling, DFT, ADME and biological evaluation studies of some new 1, 3, 4-oxadiazole linked benzimidazoles as anticancer agents and …
Breast cancer is the most frequent female cancer and second cause of cancer-related
deaths among women around the world. Two thirds of breast cancer patients have hormone …
deaths among women around the world. Two thirds of breast cancer patients have hormone …
Phytochemicals from Amberboa ramosa as potential DPP-IV inhibitors for the management of Type-II diabetes mellitus: Inferences from in-silico investigations
Diabetes is a chronic metabolic disorder, and as per the global burden, it is estimated that
around 462 million people will be affected due to the cause of this disease. Currently …
around 462 million people will be affected due to the cause of this disease. Currently …
Design, synthesis, in vitro anticancer and antimicrobial evaluation, SAR analysis, molecular docking and dynamic simulation of new pyrazoles, triazoles and …
HA Radwan, I Ahmad, IMM Othman… - Journal of Molecular …, 2022 - Elsevier
A new series of pyrazoles, triazoles and pyridazines based isoxazole were synthesized, and
well characterized. Their antibacterial, antifungal and cytotoxic activities were successfully …
well characterized. Their antibacterial, antifungal and cytotoxic activities were successfully …
Synthesis, molecular modeling study, and quantum-chemical-based investigations of isoindoline-1, 3-diones as antimycobacterial agents
The condensation of phthalic anhydride afforded structurally modified isoindoline-1, 3-dione
derivatives with selected amino-containing compounds. The title compounds (2–30) have …
derivatives with selected amino-containing compounds. The title compounds (2–30) have …
Design, synthesis, molecular docking and molecular dynamics studies of novel triazolothiadiazine derivatives containing furan or thiophene rings as anticancer agents
Breast cancer is the most common cancer type amoung post-menopausal women.
Aromatase inhibitors were used in the treatment of patients. However, drug resistance may …
Aromatase inhibitors were used in the treatment of patients. However, drug resistance may …
Introduction of benzyloxy pharmacophore into aryl/heteroaryl chalcone motifs as a new class of monoamine oxidase B inhibitors
ST Sudevan, JM Oh, MA Abdelgawad… - Scientific reports, 2022 - nature.com
The inhibitory action of fifteen benzyloxy ortho/para-substituted chalcones (B1-B15) was
evaluated against human monoamine oxidases (hMAOs). All the molecules inhibited hMAO …
evaluated against human monoamine oxidases (hMAOs). All the molecules inhibited hMAO …
Computational identification of 2, 4-disubstituted amino-pyrimidines as L858R/T790M-EGFR double mutant inhibitors using pharmacophore mapping, molecular …
Pharmacophore modelling studies have been performed for a series of 2, 4-disubstituted-
pyrimidines derivatives as EGFR L858R/T790M tyrosine kinase inhibitors. The high scoring …
pyrimidines derivatives as EGFR L858R/T790M tyrosine kinase inhibitors. The high scoring …
A comprehensive study to unleash the putative inhibitors of serotype2 of dengue virus: Insights from an in silico structure-based drug discovery
Dengue fever is a mosquito-borne disease that claims the lives of millions of people around
the world. A number of factors like disease's non-specific symptoms, increased viral …
the world. A number of factors like disease's non-specific symptoms, increased viral …
Phyto‐therapeutic potential of Withania somnifera: Molecular mechanism and health implications
Withania somnifera, the plant named Indian ginseng, Ashwagandha, or winter cherry, has
been used since ancient times to cure various health ailments. Withania somnifera is rich in …
been used since ancient times to cure various health ailments. Withania somnifera is rich in …