ADMET profiling in drug discovery and development: perspectives of in silico, in vitro and integrated approaches
In the drug discovery setting, undesirable ADMET properties of a pharmacophore with good
predictive power obtained after a tedious drug discovery and development process may …
predictive power obtained after a tedious drug discovery and development process may …
Breakthroughs in AI and multi-omics for cancer drug discovery: A review
Cancer is one of the biggest medical challenges we face today. It is characterized by
abnormal, uncontrolled growth of cells that can spread to different parts of the body. Cancer …
abnormal, uncontrolled growth of cells that can spread to different parts of the body. Cancer …
Design, synthesis, antimicrobial activity and computational studies of novel azo linked substituted benzimidazole, benzoxazole and benzothiazole derivatives
VR Mishra, CW Ghanavatkar, SN Mali… - … biology and chemistry, 2019 - Elsevier
Novel azo linked substituted benzimidazole, benzoxazole, and benzothiazole were
synthesized by diazo coupling and characterized by 1 H NMR, elemental analysis, FTIR and …
synthesized by diazo coupling and characterized by 1 H NMR, elemental analysis, FTIR and …
Schiff base clubbed benzothiazole: synthesis, potent antimicrobial and MCF-7 anticancer activity, DNA cleavage and computational study
VR Mishra, CW Ghanavatkar, SN Mali… - Journal of …, 2020 - Taylor & Francis
Schiff bases containing benzothiazole unit are synthesized and characterized by 1 H NMR,
13 C NMR, LC–MS, UV–visible and fluorescence spectroscopy methods. Synthesized …
13 C NMR, LC–MS, UV–visible and fluorescence spectroscopy methods. Synthesized …
Multiple 3D-and 2D-quantitative structure–activity relationship models (QSAR), theoretical study and molecular modeling to identify structural requirements of …
Tuberculosis (TB), an infectious remains a global health burden till date. Considering
immense importance of theoretical tools in computer aided-drug designing, the current study …
immense importance of theoretical tools in computer aided-drug designing, the current study …
Balanced QSAR and molecular modeling to identify structural requirements of imidazopyridine analogues as anti-infective agents against trypanosomiases
SN Mali, A Pandey - Journal of Computational Biophysics and …, 2022 - World Scientific
Human African trypanosomiasis (HAT), a fatal infection caused by Trypanosoma brucei (T.
brucei) is considered as a neglected disease in the tropical areas, and newer agents with …
brucei) is considered as a neglected disease in the tropical areas, and newer agents with …
Molecular modeling studies on 2, 4-disubstituted imidazopyridines as anti-malarials: Atom-based 3D-QSAR, molecular docking, virtual screening, in-silico ADMET and …
SN Mali, A Pandey - Journal of Computational Biophysics and …, 2021 - World Scientific
Malarial parasites have been reported for moderate-high resistance towards classical
antimalarial agents and henceforth development of newer novel chemical entities targeting …
antimalarial agents and henceforth development of newer novel chemical entities targeting …
Neem oil as natural pesticide: Pseudo ternary diagram and computational study
Bitter principles of neem oil have proven activity against agricultural pests. The neem oil is
also reported for its potential insecticidal and mosquito repellency properties. As active …
also reported for its potential insecticidal and mosquito repellency properties. As active …
Multiple QSAR and molecular modelling for identification of potent human adenovirus inhibitors
SN Mali, A Pandey - Journal of the Indian Chemical Society, 2021 - Elsevier
This study has investigated docking-based 2D-and 3D-quantitative structure-activity
relationships (QSARs) for a range of 53 hydroxybenzamide analogues as anti-Human …
relationships (QSARs) for a range of 53 hydroxybenzamide analogues as anti-Human …
Synthesis, in silico and in vitro analysis of hydrazones as potential antituberculosis agents
BR Thorat, SN Mali, D Rani… - Current Computer-Aided …, 2021 - ingentaconnect.com
Tuberculosis (TB) is a major cause of mortality and illness as reported by the WHO in 2019.
The WHO report also mentioned the fact that about 10.0 million people fell ill with …
The WHO report also mentioned the fact that about 10.0 million people fell ill with …