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Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review
Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …
clinical drug discovery, and various computational techniques and software programs are …
Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2
Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
[HTML][HTML] Antiviral peptides against the main protease of SARS-CoV-2: A molecular docking and dynamics study
The recent coronavirus outbreak has changed the world's economy and health sectors due
to the high mortality and transmission rates. Because the development of new effective …
to the high mortality and transmission rates. Because the development of new effective …
AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection
Protein-ligand docking is a computational method for identifying drug leads. The method is
capable of narrowing a vast library of compounds down to a tractable size for downstream …
capable of narrowing a vast library of compounds down to a tractable size for downstream …
Promising phytochemicals of traditional Indian herbal steam inhalation therapy to combat COVID-19–An in silico study
Background COVID-19, the presently prevailing global public health emergency has
culminated in international instability in economy. This unprecedented pandemic outbreak …
culminated in international instability in economy. This unprecedented pandemic outbreak …
[HTML][HTML] An understanding of coronavirus and exploring the molecular dynamics simulations to find promising candidates against the Mpro of nCoV to combat the …
The first infection case of new coronavirus was reported at the end of 2019 and after then,
the cases are reported in all nations across the world in a very short period. Further, the …
the cases are reported in all nations across the world in a very short period. Further, the …
Identification of natural flavonoids as novel EGFR inhibitors using DFT, molecular docking, and molecular dynamics
Epidermal growth factor receptor (EGFR) is a tyrosine kinase receptor that causes different
types of cancers on its overexpression or mutation and rearrangement or amplification of the …
types of cancers on its overexpression or mutation and rearrangement or amplification of the …
Identification of 4-acrylamido-N-(pyridazin-3-yl) benzamide as anti-COVID-19 compound: a DFTB, molecular docking, and molecular dynamics study
N Sepay, S Chakrabarti, M Afzal, A Alarifi, D Mal - RSC advances, 2022 - pubs.rsc.org
Omicron is one of the variants of COVID-19 and continuing member of a pandemic. There
are several types of vaccines that were developed around the globe to fight against the …
are several types of vaccines that were developed around the globe to fight against the …
DFT, molecular docking and molecular dynamics simulation studies on some newly introduced natural products for their potential use against SARS-CoV-2
T Erdogan - Journal of molecular structure, 2021 - Elsevier
Throughout the history, natural products always give new paths to develop new drugs. As
with many other diseases, natural compounds can be helpful in the treatment of COVID-19 …
with many other diseases, natural compounds can be helpful in the treatment of COVID-19 …
[HTML][HTML] Use of antioxidants for the neuro-therapeutic management of COVID-19
N Cardenas-Rodriguez, C Bandala, A Vanoye-Carlo… - Antioxidants, 2021 - mdpi.com
Coronavirus Disease 2019 (COVID-19), caused by Severe Acute Respiratory Syndrome
Coronavirus 2 (SARS-CoV-2), is an emergent infectious disease that has caused millions of …
Coronavirus 2 (SARS-CoV-2), is an emergent infectious disease that has caused millions of …