In silico methods and tools for drug discovery

B Shaker, S Ahmad, J Lee, C Jung, D Na - Computers in biology and …, 2021 - Elsevier
In the past, conventional drug discovery strategies have been successfully employed to
develop new drugs, but the process from lead identification to clinical trials takes more than …

Use of artificial intelligence and machine learning for discovery of drugs for neglected tropical diseases

DA Winkler - Frontiers in Chemistry, 2021 - frontiersin.org
Neglected tropical diseases continue to create high levels of morbidity and mortality in a
sizeable fraction of the world's population, despite ongoing research into new treatments …

The new era of drug discovery: The power of computer-aided drug design (CADD)

IJS Nascimento, TM de Aquino… - Letters in Drug …, 2022 - ingentaconnect.com
Drug design and discovery is a process that requires high financial costs and is
timeconsuming. For many years, this process focused on empirical pharmacology. However …

A quinquennial review on recent advancements and developments in search of anti-malarial agents

TM Dhameliya, D Kathuria, TM Patel… - Current Topics in …, 2023 - benthamdirect.com
Malaria has been a major parasitic disease in tropical and subtropical regions and is
estimated to kill between one and two million people (mainly children) every year. Novel anti …

Development of novel anti-leishmanials: the case for structure-based approaches

M Soni, JV Pratap - Pathogens, 2022 - mdpi.com
The neglected tropical disease (NTD) leishmaniasis is the collective name given to a diverse
group of illnesses caused by~ 20 species belonging to the genus Leishmania, a majority of …

Fragment tailoring strategy to design novel chemical entities as potential binders of novel corona virus main protease

C Choudhury - Journal of Biomolecular Structure and Dynamics, 2021 - Taylor & Francis
The recent pandemic of severe acute respiratory syndrome–coronavirus2 (SARS-CoV-2)
infection (COVID-19) has put the world on serious alert. The main protease of SARS-CoV-2 …

High-throughput virtual screening of drug databanks for potential inhibitors of SARS-CoV-2 spike glycoprotein

IE Awad, AAAA Abu-Saleh, S Sharma… - Journal of …, 2022 - Taylor & Francis
COVID-19, which is caused by a novel coronavirus known as SARS-CoV-2, has spread
rapidly around the world, and it has infected more than 29 million individuals as recorded on …

Discovery of potent inhibitors for SARS-CoV-2's main protease by ligand-based/structure-based virtual screening, MD simulations, and binding energy calculations

AAAA Abu-Saleh, IE Awad, A Yadav… - Physical Chemistry …, 2020 - pubs.rsc.org
COVID-19 has caused lockdowns all over the world in early 2020, as a global pandemic.
Both theoretical and experimental efforts are seeking to find an effective treatment to …

Recent advances in the discovery of novel antiprotozoal agents

SM Lee, MS Kim, F Hayat, D Shin - Molecules, 2019 - mdpi.com
Parasitic diseases have serious health, social, and economic impacts, especially in the
tropical regions of the world. Diseases caused by protozoan parasites are responsible for …

Sulfonamide based pyrimidine derivatives combating Plasmodium parasite by inhibiting falcipains-2 and falcipains-3 as antimalarial agents

A Rahman, S Anjum, JD Bhatt, BC Dixit, A Singh… - RSC …, 2024 - pubs.rsc.org
In this report, we present the design and synthesis of a novel series of pyrimidine-tethered
spirochromane-based sulfonamide derivatives aimed at combating drug resistance in …